N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide

C14H21N3O3S2 — CID 50772642

IUPACN-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide
SMILESCCCCSc1cc2c(cc1NS(C)(=O)=O)n(C)c(=O)n2C
InChIInChI=1S/C14H21N3O3S2/c1-5-6-7-21-13-9-12-11(16(2)14(18)17(12)3)8-10(13)15-22(4,19)20/h8-9,15H,5-7H2,1-4H3
InChIKeyTUHNMAAANKUQOL-UHFFFAOYSA-N
MW343.47 g/mol
LogP2.14
Rot. Bonds6

About N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide

N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide (PubChem CID 50772642) has the molecular formula C14H21N3O3S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide.

Molecular Properties

Compound NameN-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide
PubChem CID50772642
Molecular FormulaC14H21N3O3S2
Molecular Weight343.47 g/mol
Exact Mass343.10
IUPAC NameN-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide
SMILESCCCCSc1cc2c(cc1NS(C)(=O)=O)n(C)c(=O)n2C
InChIInChI=1S/C14H21N3O3S2/c1-5-6-7-21-13-9-12-11(16(2)14(18)17(12)3)8-10(13)15-22(4,19)20/h8-9,15H,5-7H2,1-4H3
InChIKeyTUHNMAAANKUQOL-UHFFFAOYSA-N
XLogP2.14
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3,4,5-trimethoxybenzamide
CID 35397680
N-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide
CID 22434010
N-butyl-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 49453627
1,3-dimethyl-2-oxo-N-propylbenzimidazole-5-sulfonamide
CID 3158003
5-(1-aminohexyl)-1,3-dimethylbenzimidazol-2-one
CID 62300256
N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-ethoxybenzenesulfonamide
CID 50773356
5-(1-hydroxyhexyl)-1,3-dimethylbenzimidazol-2-one
CID 62300603
N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-propan-2-ylbenzenesulfonamide
CID 50773301
N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3,5-dimethylbenzenesulfonamide
CID 50772929
N-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfanylbenzimidazol-5-yl)propanamide
CID 28588137
N-[6-(benzylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]propane-1-sulfonamide
CID 15990260
5-acetamido-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(methanesulfonamido)benzamide
CID 56579538

Frequently Asked Questions

What is the IUPAC name of N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide?
The IUPAC name of N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide (CID 50772642) is N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide.
What is the SMILES notation for N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide?
The canonical SMILES for N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide is CCCCSc1cc2c(cc1NS(C)(=O)=O)n(C)c(=O)n2C.
What is the InChIKey of N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide?
The InChIKey is TUHNMAAANKUQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S2/c1-5-6-7-21-13-9-12-11(16(2)14(18)17(12)3)8-10(13)15-22(4,19)20/h8-9,15H,5-7H2,1-4H3.
What are the key properties of N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide?
N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide has a molecular weight of 343.47 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide is sourced from PubChem (CID 50772642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).