4-[2-(hexadecylsulfonylamino)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]-1-hydroxynaphthalene-2-carboxamide

C36H50N6O5S2 — CID 21134908

IUPAC4-[2-(hexadecylsulfonylamino)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]-1-hydroxynaphthalene-2-carboxamide
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Nc1cc(CSc2nnnn2C)ccc1Oc1cc(C(N)=O)c(O)c2ccccc12
InChIInChI=1S/C36H50N6O5S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-49(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/h16-17,19-22,24-25,39,43H,3-15,18,23,26H2,1-2H3,(H2,37,44)
InChIKeyMAQAJBTUZCBYRM-UHFFFAOYSA-N
MW710.97 g/mol
LogP8.48
Rot. Bonds23

About 4-[2-(hexadecylsulfonylamino)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]-1-hydroxynaphthalene-2-carboxamide

4-[2-(hexadecylsulfonylamino)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]-1-hydroxynaphthalene-2-carboxamide (PubChem CID 21134908) has the molecular formula C36H50N6O5S2 and a molecular weight of 710.97 g/mol. Its IUPAC name is 4-[2-(hexadecylsulfonylamino)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]-1-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound Name4-[2-(hexadecylsulfonylamino)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]-1-hydroxynaphthalene-2-carboxamide
PubChem CID21134908
Molecular FormulaC36H50N6O5S2
Molecular Weight710.97 g/mol
Exact Mass710.33
IUPAC Name4-[2-(hexadecylsulfonylamino)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]-1-hydroxynaphthalene-2-carboxamide
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Nc1cc(CSc2nnnn2C)ccc1Oc1cc(C(N)=O)c(O)c2ccccc12
InChIInChI=1S/C36H50N6O5S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-49(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/h16-17,19-22,24-25,39,43H,3-15,18,23,26H2,1-2H3,(H2,37,44)
InChIKeyMAQAJBTUZCBYRM-UHFFFAOYSA-N
XLogP8.48
TPSA162.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.97
LogP ≤ 58.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
1-hydroxy-N-(2-hydroxy-5-methylphenyl)-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carboxamide;tridecane
CID 91397835
2-[2-(octylsulfonylamino)-4-(trifluoromethyl)phenoxy]benzoate
CID 152752820
methyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate
CID 8564349
3-oxobutan-2-yl 3-[[2-(benzotriazol-1-yl)-3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxopropanoyl]amino]-4-chlorobenzoate;phenyl acetate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-methylphenyl]methylsulfanyl]tetrazol-1-yl]acetate
CID 91311444
2-chloro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid
CID 23502600
2-(octylsulfonylamino)-5-(2-phenylethyl)benzoic acid
CID 122178580
[4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenyl] [5-hydroxy-6-[(4-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylformate
CID 20818391
methyl 3-[[1-hydroxy-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carbonyl]amino]propanoate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-nitrophenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-nitrophenyl]methylsulfanyl]tetrazol-1-yl]acetate;propyl 2-[5-[[4-[4-hydroxy-3-[C-[hydroxymethyl(methyl)-λ3-iodanyl]carbonimidoyl]naphthalen-1-yl]oxy-3-nitrophenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate
CID 159414748
N-ethyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-nitroaniline
CID 62188384
2-[2-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]acetic acid
CID 115460822
1-methyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole
CID 39528741

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hexadecylsulfonylamino)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]-1-hydroxynaphthalene-2-carboxamide?
The IUPAC name of 4-[2-(hexadecylsulfonylamino)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]-1-hydroxynaphthalene-2-carboxamide (CID 21134908) is 4-[2-(hexadecylsulfonylamino)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]-1-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for 4-[2-(hexadecylsulfonylamino)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]-1-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for 4-[2-(hexadecylsulfonylamino)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]-1-hydroxynaphthalene-2-carboxamide is CCCCCCCCCCCCCCCCS(=O)(=O)Nc1cc(CSc2nnnn2C)ccc1Oc1cc(C(N)=O)c(O)c2ccccc12.
What is the InChIKey of 4-[2-(hexadecylsulfonylamino)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]-1-hydroxynaphthalene-2-carboxamide?
The InChIKey is MAQAJBTUZCBYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N6O5S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-49(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/h16-17,19-22,24-25,39,43H,3-15,18,23,26H2,1-2H3,(H2,37,44).
What are the key properties of 4-[2-(hexadecylsulfonylamino)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]-1-hydroxynaphthalene-2-carboxamide?
4-[2-(hexadecylsulfonylamino)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]-1-hydroxynaphthalene-2-carboxamide has a molecular weight of 710.97 g/mol, XLogP of 8.48, 23 rotatable bonds, 3 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 21134908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).