N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

C26H27N3O3S2 — CID 50772695

IUPACN-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
SMILESCc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2ccc4c(c2)CCCC4)n(C)c(=O)n3C)cc1
InChIInChI=1S/C26H27N3O3S2/c1-17-8-11-20(12-9-17)33-25-16-24-23(28(2)26(30)29(24)3)15-22(25)27-34(31,32)21-13-10-18-6-4-5-7-19(18)14-21/h8-16,27H,4-7H2,1-3H3
InChIKeyDMYPWHGFCDKAIL-UHFFFAOYSA-N
MW493.65 g/mol
LogP5.02
Rot. Bonds5

About N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide (PubChem CID 50772695) has the molecular formula C26H27N3O3S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
PubChem CID50772695
Molecular FormulaC26H27N3O3S2
Molecular Weight493.65 g/mol
Exact Mass493.15
IUPAC NameN-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
SMILESCc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2ccc4c(c2)CCCC4)n(C)c(=O)n3C)cc1
InChIInChI=1S/C26H27N3O3S2/c1-17-8-11-20(12-9-17)33-25-16-24-23(28(2)26(30)29(24)3)15-22(25)27-34(31,32)21-13-10-18-6-4-5-7-19(18)14-21/h8-16,27H,4-7H2,1-3H3
InChIKeyDMYPWHGFCDKAIL-UHFFFAOYSA-N
XLogP5.02
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3,5-dimethylbenzenesulfonamide
CID 50772929
N-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 50796604
N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-propan-2-ylbenzenesulfonamide
CID 50773301
4-acetyl-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
CID 50772722
N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-methoxybenzenesulfonamide
CID 50772882
N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-ethoxybenzenesulfonamide
CID 50773356
N-(1,3-dimethyl-6-morpholin-4-yl-2-oxobenzimidazol-5-yl)-4-methylbenzenesulfonamide
CID 15990108
5-amino-1,3-dimethyl-6-(4-methylphenyl)sulfanylbenzimidazol-2-one
CID 47001407
2-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
CID 50772696
6-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalene
CID 57430782
2,4-difluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
CID 50772625
N-(6-chloro-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3,4-dimethylbenzenesulfonamide
CID 50796594

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The IUPAC name of N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide (CID 50772695) is N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide.
What is the SMILES notation for N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The canonical SMILES for N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide is Cc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2ccc4c(c2)CCCC4)n(C)c(=O)n3C)cc1.
What is the InChIKey of N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The InChIKey is DMYPWHGFCDKAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S2/c1-17-8-11-20(12-9-17)33-25-16-24-23(28(2)26(30)29(24)3)15-22(25)27-34(31,32)21-13-10-18-6-4-5-7-19(18)14-21/h8-16,27H,4-7H2,1-3H3.
What are the key properties of N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide has a molecular weight of 493.65 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide is sourced from PubChem (CID 50772695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).