N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-methoxybenzenesulfonamide

C22H21N3O4S2 — CID 50772882

IUPACN-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-methoxybenzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)Nc2cc3c(cc2Sc2ccccc2)n(C)c(=O)n3C)c1
InChIInChI=1S/C22H21N3O4S2/c1-24-19-13-18(23-31(27,28)17-11-7-8-15(12-17)29-3)21(14-20(19)25(2)22(24)26)30-16-9-5-4-6-10-16/h4-14,23H,1-3H3
InChIKeyLGNQHXWRINIZSQ-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.84
Rot. Bonds6

About N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-methoxybenzenesulfonamide

N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-methoxybenzenesulfonamide (PubChem CID 50772882) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-methoxybenzenesulfonamide
PubChem CID50772882
Molecular FormulaC22H21N3O4S2
Molecular Weight455.56 g/mol
Exact Mass455.10
IUPAC NameN-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-methoxybenzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)Nc2cc3c(cc2Sc2ccccc2)n(C)c(=O)n3C)c1
InChIInChI=1S/C22H21N3O4S2/c1-24-19-13-18(23-31(27,28)17-11-7-8-15(12-17)29-3)21(14-20(19)25(2)22(24)26)30-16-9-5-4-6-10-16/h4-14,23H,1-3H3
InChIKeyLGNQHXWRINIZSQ-UHFFFAOYSA-N
XLogP3.84
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-propan-2-ylbenzenesulfonamide
CID 50773301
N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-ethoxybenzenesulfonamide
CID 50773356
N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3,5-dimethylbenzenesulfonamide
CID 50772929
3-methoxy-N-(2-methylsulfanylphenyl)benzenesulfonamide
CID 45369226
3-methoxy-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide
CID 35397739
2,4-difluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
CID 50772625
3-methoxy-N-[4-[(3-methoxyphenyl)sulfonylamino]naphthalen-1-yl]benzenesulfonamide
CID 122194678
N-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-3,4-dimethoxybenzenesulfonamide
CID 50796762
N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 50772695
N-(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)-3-methoxybenzenesulfonamide
CID 166314705
2-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
CID 50772696
4-acetyl-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
CID 50772722

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-methoxybenzenesulfonamide?
The IUPAC name of N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-methoxybenzenesulfonamide (CID 50772882) is N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-methoxybenzenesulfonamide.
What is the SMILES notation for N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-methoxybenzenesulfonamide?
The canonical SMILES for N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-methoxybenzenesulfonamide is COc1cccc(S(=O)(=O)Nc2cc3c(cc2Sc2ccccc2)n(C)c(=O)n3C)c1.
What is the InChIKey of N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-methoxybenzenesulfonamide?
The InChIKey is LGNQHXWRINIZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c1-24-19-13-18(23-31(27,28)17-11-7-8-15(12-17)29-3)21(14-20(19)25(2)22(24)26)30-16-9-5-4-6-10-16/h4-14,23H,1-3H3.
What are the key properties of N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-methoxybenzenesulfonamide?
N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-methoxybenzenesulfonamide has a molecular weight of 455.56 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-methoxybenzenesulfonamide is sourced from PubChem (CID 50772882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).