N-[6-(2-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1H-imidazole-5-sulfonamide

C18H16ClN5O3S2 — CID 46297977

IUPACN-[6-(2-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1H-imidazole-5-sulfonamide
SMILESCn1c(=O)n(C)c2cc(Sc3ccccc3Cl)c(NS(=O)(=O)c3cnc[nH]3)cc21
InChIInChI=1S/C18H16ClN5O3S2/c1-23-13-7-12(22-29(26,27)17-9-20-10-21-17)16(8-14(13)24(2)18(23)25)28-15-6-4-3-5-11(15)19/h3-10,22H,1-2H3,(H,20,21)
InChIKeyIECWQRKUBHSHHY-UHFFFAOYSA-N
MW449.95 g/mol
LogP3.21
Rot. Bonds5

About N-[6-(2-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1H-imidazole-5-sulfonamide

N-[6-(2-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1H-imidazole-5-sulfonamide (PubChem CID 46297977) has the molecular formula C18H16ClN5O3S2 and a molecular weight of 449.95 g/mol. Its IUPAC name is N-[6-(2-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1H-imidazole-5-sulfonamide.

Molecular Properties

Compound NameN-[6-(2-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1H-imidazole-5-sulfonamide
PubChem CID46297977
Molecular FormulaC18H16ClN5O3S2
Molecular Weight449.95 g/mol
Exact Mass449.04
IUPAC NameN-[6-(2-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1H-imidazole-5-sulfonamide
SMILESCn1c(=O)n(C)c2cc(Sc3ccccc3Cl)c(NS(=O)(=O)c3cnc[nH]3)cc21
InChIInChI=1S/C18H16ClN5O3S2/c1-23-13-7-12(22-29(26,27)17-9-20-10-21-17)16(8-14(13)24(2)18(23)25)28-15-6-4-3-5-11(15)19/h3-10,22H,1-2H3,(H,20,21)
InChIKeyIECWQRKUBHSHHY-UHFFFAOYSA-N
XLogP3.21
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.95
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1H-imidazole-5-sulfonamide?
The IUPAC name of N-[6-(2-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1H-imidazole-5-sulfonamide (CID 46297977) is N-[6-(2-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1H-imidazole-5-sulfonamide.
What is the SMILES notation for N-[6-(2-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1H-imidazole-5-sulfonamide?
The canonical SMILES for N-[6-(2-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1H-imidazole-5-sulfonamide is Cn1c(=O)n(C)c2cc(Sc3ccccc3Cl)c(NS(=O)(=O)c3cnc[nH]3)cc21.
What is the InChIKey of N-[6-(2-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1H-imidazole-5-sulfonamide?
The InChIKey is IECWQRKUBHSHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O3S2/c1-23-13-7-12(22-29(26,27)17-9-20-10-21-17)16(8-14(13)24(2)18(23)25)28-15-6-4-3-5-11(15)19/h3-10,22H,1-2H3,(H,20,21).
What are the key properties of N-[6-(2-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1H-imidazole-5-sulfonamide?
N-[6-(2-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1H-imidazole-5-sulfonamide has a molecular weight of 449.95 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1H-imidazole-5-sulfonamide is sourced from PubChem (CID 46297977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).