4-[2-(hexadecylsulfonylamino)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]-1-hydroxynaphthalene-2-carboxamide;1-hydroxy-4-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-2-nitrophenoxy]-N-(2-tetradecoxyphenyl)naphthalene-2-carboxamide;1-hydroxy-N-(2-methylphenyl)-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carboxamide;S-(1-phenyltetrazol-5-yl) N-[[2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxy-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate

C164H185N25O24S5 — CID 90980862

About 4-[2-(hexadecylsulfonylamino)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]-1-hydroxynaphthalene-2-carboxamide;1-hydroxy-4-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-2-nitrophenoxy]-N-(2-tetradecoxyphenyl)naphthalene-2-carboxamide;1-hydroxy-N-(2-methylphenyl)-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carboxamide;S-(1-phenyltetrazol-5-yl) N-[[2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxy-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate

4-[2-(hexadecylsulfonylamino)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]-1-hydroxynaphthalene-2-carboxamide;1-hydroxy-4-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-2-nitrophenoxy]-N-(2-tetradecoxyphenyl)naphthalene-2-carboxamide;1-hydroxy-N-(2-methylphenyl)-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carboxamide;S-(1-phenyltetrazol-5-yl) N-[[2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxy-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate (PubChem CID 90980862) has the molecular formula C164H185N25O24S5 and a molecular weight of 3050.77 g/mol. Its IUPAC name is 4-[2-(hexadecylsulfonylamino)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]-1-hydroxynaphthalene-2-carboxamide;1-hydroxy-4-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-2-nitrophenoxy]-N-(2-tetradecoxyphenyl)naphthalene-2-carboxamide;1-hydroxy-N-(2-methylphenyl)-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carboxamide;S-(1-phenyltetrazol-5-yl) N-[[2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxy-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate.

Molecular Properties

• Compound Name: 4-[2-(hexadecylsulfonylamino)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]-1-hydroxynaphthalene-2-carboxamide;1-hydroxy-4-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-2-nitrophenoxy]-N-(2-tetradecoxyphenyl)naphthalene-2-carboxamide;1-hydroxy-N-(2-methylphenyl)-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carboxamide;S-(1-phenyltetrazol-5-yl) N-[[2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxy-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate
• PubChem CID: 90980862
• Molecular Formula: C164H185N25O24S5
• Molecular Weight: 3050.77 g/mol
• Exact Mass: 3048.26
• IUPAC Name: 4-[2-(hexadecylsulfonylamino)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]-1-hydroxynaphthalene-2-carboxamide;1-hydroxy-4-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-2-nitrophenoxy]-N-(2-tetradecoxyphenyl)naphthalene-2-carboxamide;1-hydroxy-N-(2-methylphenyl)-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carboxamide;S-(1-phenyltetrazol-5-yl) N-[[2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxy-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate
• SMILES: CCCCCCCCCCCCCCCCS(=O)(=O)Nc1cc(CSc2nnnn2C)ccc1Oc1cc(C(N)=O)c(O)c2ccccc12.CCCCCCCCCCCCCCOc1ccccc1NC(=O)c1cc(Oc2ccc(CSc3nnnn3Cc3ccc(OC)cc3)cc2[N+](=O)[O-])c2ccccc2c1O.CCCCCCCCCCCCCCOc1ccccc1NC(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2CN(C(=O)Sc2nnnn2-c2ccccc2)C(C)C)c2ccccc2c1O.Cc1ccccc1NC(=O)c1cc(Oc2ccc(CSc3nnnn3-c3ccccc3)cc2[N+](=O)[O-])c2ccccc2c1O
• InChI: InChI=1S/C49H57N7O7S.C47H54N6O7S.C36H50N6O5S2.C32H24N6O5S/c1-4-5-6-7-8-9-10-11-12-13-14-22-31-62-44-28-21-20-27-42(44)50-47(58)41-33-45(39-25-18-19-26-40(39)46(41)57)63-43-30-29-38(56(60)61)32-36(43)34-54(35(2)3)49(59)64-48-51-52-53-55(48)37-23-16-15-17-24-37;1-3-4-5-6-7-8-9-10-11-12-13-18-29-59-42-22-17-16-21-40(42)48-46(55)39-31-44(37-19-14-15-20-38(37)45(39)54)60-43-28-25-35(30-41(43)53(56)57)33-61-47-49-50-51-52(47)32-34-23-26-36(58-2)27-24-34;1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-49(45,46)39-31-24-27(26-48-36-38-40-41-42(36)2)21-22-32(31)47-33-25-30(35(37)44)34(43)29-20-17-16-19-28(29)33;1-20-9-5-8-14-26(20)33-31(40)25-18-29(23-12-6-7-13-24(23)30(25)39)43-28-16-15-21(17-27(28)38(41)42)19-44-32-34-35-36-37(32)22-10-3-2-4-11-22/h15-21,23-30,32-33,35,57H,4-14,22,31,34H2,1-3H3,(H,50,58);14-17,19-28,30-31,54H,3-13,18,29,32-33H2,1-2H3,(H,48,55);16-17,19-22,24-25,39,43H,3-15,18,23,26H2,1-2H3,(H2,37,44);2-18,39H,19H2,1H3,(H,33,40)
• InChIKey: FSAJICHGCLGRHL-UHFFFAOYSA-N
• XLogP: 40.14
• TPSA: 646.22 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 44
• Rotatable Bonds: 81
• Heavy Atoms: 218
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3050.77
LogP ≤ 5	40.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hexadecylsulfonylamino)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]-1-hydroxynaphthalene-2-carboxamide;1-hydroxy-4-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-2-nitrophenoxy]-N-(2-tetradecoxyphenyl)naphthalene-2-carboxamide;1-hydroxy-N-(2-methylphenyl)-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carboxamide;S-(1-phenyltetrazol-5-yl) N-[[2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxy-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate?

The IUPAC name of 4-[2-(hexadecylsulfonylamino)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]-1-hydroxynaphthalene-2-carboxamide;1-hydroxy-4-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-2-nitrophenoxy]-N-(2-tetradecoxyphenyl)naphthalene-2-carboxamide;1-hydroxy-N-(2-methylphenyl)-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carboxamide;S-(1-phenyltetrazol-5-yl) N-[[2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxy-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate (CID 90980862) is 4-[2-(hexadecylsulfonylamino)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]-1-hydroxynaphthalene-2-carboxamide;1-hydroxy-4-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-2-nitrophenoxy]-N-(2-tetradecoxyphenyl)naphthalene-2-carboxamide;1-hydroxy-N-(2-methylphenyl)-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carboxamide;S-(1-phenyltetrazol-5-yl) N-[[2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxy-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate.

What is the SMILES notation for 4-[2-(hexadecylsulfonylamino)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]-1-hydroxynaphthalene-2-carboxamide;1-hydroxy-4-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-2-nitrophenoxy]-N-(2-tetradecoxyphenyl)naphthalene-2-carboxamide;1-hydroxy-N-(2-methylphenyl)-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carboxamide;S-(1-phenyltetrazol-5-yl) N-[[2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxy-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate?

The canonical SMILES for 4-[2-(hexadecylsulfonylamino)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]-1-hydroxynaphthalene-2-carboxamide;1-hydroxy-4-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-2-nitrophenoxy]-N-(2-tetradecoxyphenyl)naphthalene-2-carboxamide;1-hydroxy-N-(2-methylphenyl)-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carboxamide;S-(1-phenyltetrazol-5-yl) N-[[2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxy-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate is CCCCCCCCCCCCCCCCS(=O)(=O)Nc1cc(CSc2nnnn2C)ccc1Oc1cc(C(N)=O)c(O)c2ccccc12.CCCCCCCCCCCCCCOc1ccccc1NC(=O)c1cc(Oc2ccc(CSc3nnnn3Cc3ccc(OC)cc3)cc2[N+](=O)[O-])c2ccccc2c1O.CCCCCCCCCCCCCCOc1ccccc1NC(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2CN(C(=O)Sc2nnnn2-c2ccccc2)C(C)C)c2ccccc2c1O.Cc1ccccc1NC(=O)c1cc(Oc2ccc(CSc3nnnn3-c3ccccc3)cc2[N+](=O)[O-])c2ccccc2c1O.

What is the InChIKey of 4-[2-(hexadecylsulfonylamino)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]-1-hydroxynaphthalene-2-carboxamide;1-hydroxy-4-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-2-nitrophenoxy]-N-(2-tetradecoxyphenyl)naphthalene-2-carboxamide;1-hydroxy-N-(2-methylphenyl)-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carboxamide;S-(1-phenyltetrazol-5-yl) N-[[2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxy-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate?

The InChIKey is FSAJICHGCLGRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57N7O7S.C47H54N6O7S.C36H50N6O5S2.C32H24N6O5S/c1-4-5-6-7-8-9-10-11-12-13-14-22-31-62-44-28-21-20-27-42(44)50-47(58)41-33-45(39-25-18-19-26-40(39)46(41)57)63-43-30-29-38(56(60)61)32-36(43)34-54(35(2)3)49(59)64-48-51-52-53-55(48)37-23-16-15-17-24-37;1-3-4-5-6-7-8-9-10-11-12-13-18-29-59-42-22-17-16-21-40(42)48-46(55)39-31-44(37-19-14-15-20-38(37)45(39)54)60-43-28-25-35(30-41(43)53(56)57)33-61-47-49-50-51-52(47)32-34-23-26-36(58-2)27-24-34;1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-49(45,46)39-31-24-27(26-48-36-38-40-41-42(36)2)21-22-32(31)47-33-25-30(35(37)44)34(43)29-20-17-16-19-28(29)33;1-20-9-5-8-14-26(20)33-31(40)25-18-29(23-12-6-7-13-24(23)30(25)39)43-28-16-15-21(17-27(28)38(41)42)19-44-32-34-35-36-37(32)22-10-3-2-4-11-22/h15-21,23-30,32-33,35,57H,4-14,22,31,34H2,1-3H3,(H,50,58);14-17,19-28,30-31,54H,3-13,18,29,32-33H2,1-2H3,(H,48,55);16-17,19-22,24-25,39,43H,3-15,18,23,26H2,1-2H3,(H2,37,44);2-18,39H,19H2,1H3,(H,33,40).

What are the key properties of 4-[2-(hexadecylsulfonylamino)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]-1-hydroxynaphthalene-2-carboxamide;1-hydroxy-4-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-2-nitrophenoxy]-N-(2-tetradecoxyphenyl)naphthalene-2-carboxamide;1-hydroxy-N-(2-methylphenyl)-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carboxamide;S-(1-phenyltetrazol-5-yl) N-[[2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxy-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate?

4-[2-(hexadecylsulfonylamino)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]-1-hydroxynaphthalene-2-carboxamide;1-hydroxy-4-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-2-nitrophenoxy]-N-(2-tetradecoxyphenyl)naphthalene-2-carboxamide;1-hydroxy-N-(2-methylphenyl)-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carboxamide;S-(1-phenyltetrazol-5-yl) N-[[2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxy-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate has a molecular weight of 3050.77 g/mol, XLogP of 40.14, 81 rotatable bonds, 9 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(hexadecylsulfonylamino)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]-1-hydroxynaphthalene-2-carboxamide;1-hydroxy-4-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-2-nitrophenoxy]-N-(2-tetradecoxyphenyl)naphthalene-2-carboxamide;1-hydroxy-N-(2-methylphenyl)-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carboxamide;S-(1-phenyltetrazol-5-yl) N-[[2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxy-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate is sourced from PubChem (CID 90980862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).