S-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl] N-[[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]oxy-5-nitrophenyl]methyl]-N-ethylcarbamothioate

C48H67ClN8O9S2 — CID 15702368

IUPACS-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl] N-[[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]oxy-5-nitrophenyl]methyl]-N-ethylcarbamothioate
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)C(Oc2ccc([N+](=O)[O-])cc2CN(CC)C(=O)Sc2nnnn2Cc2ccc(OC)cc2)C(=O)C(C)(C)C)c1
InChIInChI=1S/C48H67ClN8O9S2/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-30-68(63,64)52-37-24-28-40(49)41(32-37)50-45(59)43(44(58)48(3,4)5)66-42-29-25-38(57(61)62)31-36(42)34-55(8-2)47(60)67-46-51-53-54-56(46)33-35-22-26-39(65-6)27-23-35/h22-29,31-32,43,52H,7-21,30,33-34H2,1-6H3,(H,50,59)
InChIKeyBSRAYFPNMYLROD-UHFFFAOYSA-N
MW999.70 g/mol
LogP11.25
Rot. Bonds30

About S-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl] N-[[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]oxy-5-nitrophenyl]methyl]-N-ethylcarbamothioate

S-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl] N-[[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]oxy-5-nitrophenyl]methyl]-N-ethylcarbamothioate (PubChem CID 15702368) has the molecular formula C48H67ClN8O9S2 and a molecular weight of 999.70 g/mol. Its IUPAC name is S-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl] N-[[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]oxy-5-nitrophenyl]methyl]-N-ethylcarbamothioate.

Molecular Properties

Compound NameS-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl] N-[[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]oxy-5-nitrophenyl]methyl]-N-ethylcarbamothioate
PubChem CID15702368
Molecular FormulaC48H67ClN8O9S2
Molecular Weight999.70 g/mol
Exact Mass998.42
IUPAC NameS-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl] N-[[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]oxy-5-nitrophenyl]methyl]-N-ethylcarbamothioate
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)C(Oc2ccc([N+](=O)[O-])cc2CN(CC)C(=O)Sc2nnnn2Cc2ccc(OC)cc2)C(=O)C(C)(C)C)c1
InChIInChI=1S/C48H67ClN8O9S2/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-30-68(63,64)52-37-24-28-40(49)41(32-37)50-45(59)43(44(58)48(3,4)5)66-42-29-25-38(57(61)62)31-36(42)34-55(8-2)47(60)67-46-51-53-54-56(46)33-35-22-26-39(65-6)27-23-35/h22-29,31-32,43,52H,7-21,30,33-34H2,1-6H3,(H,50,59)
InChIKeyBSRAYFPNMYLROD-UHFFFAOYSA-N
XLogP11.25
TPSA217.85 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.70
LogP ≤ 511.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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'}

Analyze S-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl] N-[[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]oxy-5-nitrophenyl]methyl]-N-ethylcarbamothioate with MolForge

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Related Compounds

4-[[2-[2-[[acetyl(dodecyl)amino]methyl]-4-nitrophenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]benzoic acid
CID 20822680
2-chloro-N-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-(4-methoxyphenyl)-3-oxopropanamide
CID 88508931
(2R)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-2-[4-nitro-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]-3-oxopentanamide
CID 99660271
N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-2-[4-nitro-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]-3-oxopentanamide
CID 3089138
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
N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-nitrophenoxy]-4,4-dimethyl-3-oxopentanamide
CID 174452096
N-(2-chloro-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]propanamide
CID 51168198
N-(2,5-dichlorophenyl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
CID 55432186
1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
CID 27091817
2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-chloro-5-nitrophenyl)propanamide
CID 46639090
N-(4-butylphenyl)-N'-(2-chloro-5-nitrophenyl)oxamide
CID 108502372
N-[9-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]purin-6-yl]-8-ethylsulfanyloctanamide
CID 15508695

Frequently Asked Questions

What is the IUPAC name of S-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl] N-[[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]oxy-5-nitrophenyl]methyl]-N-ethylcarbamothioate?
The IUPAC name of S-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl] N-[[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]oxy-5-nitrophenyl]methyl]-N-ethylcarbamothioate (CID 15702368) is S-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl] N-[[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]oxy-5-nitrophenyl]methyl]-N-ethylcarbamothioate.
What is the SMILES notation for S-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl] N-[[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]oxy-5-nitrophenyl]methyl]-N-ethylcarbamothioate?
The canonical SMILES for S-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl] N-[[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]oxy-5-nitrophenyl]methyl]-N-ethylcarbamothioate is CCCCCCCCCCCCCCCCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)C(Oc2ccc([N+](=O)[O-])cc2CN(CC)C(=O)Sc2nnnn2Cc2ccc(OC)cc2)C(=O)C(C)(C)C)c1.
What is the InChIKey of S-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl] N-[[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]oxy-5-nitrophenyl]methyl]-N-ethylcarbamothioate?
The InChIKey is BSRAYFPNMYLROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H67ClN8O9S2/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-30-68(63,64)52-37-24-28-40(49)41(32-37)50-45(59)43(44(58)48(3,4)5)66-42-29-25-38(57(61)62)31-36(42)34-55(8-2)47(60)67-46-51-53-54-56(46)33-35-22-26-39(65-6)27-23-35/h22-29,31-32,43,52H,7-21,30,33-34H2,1-6H3,(H,50,59).
What are the key properties of S-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl] N-[[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]oxy-5-nitrophenyl]methyl]-N-ethylcarbamothioate?
S-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl] N-[[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]oxy-5-nitrophenyl]methyl]-N-ethylcarbamothioate has a molecular weight of 999.70 g/mol, XLogP of 11.25, 30 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl] N-[[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]oxy-5-nitrophenyl]methyl]-N-ethylcarbamothioate is sourced from PubChem (CID 15702368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).