N,N-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-propylbenzimidazole-5-sulfonamide

C20H25N3O2S2 — CID 29114607

IUPACN,N-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(CSc2ccc(C)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C20H25N3O2S2/c1-5-12-23-19-11-10-17(27(24,25)22(3)4)13-18(19)21-20(23)14-26-16-8-6-15(2)7-9-16/h6-11,13H,5,12,14H2,1-4H3
InChIKeyWRMREPNYIZUQIV-UHFFFAOYSA-N
MW403.57 g/mol
LogP4.30
Rot. Bonds7

About N,N-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-propylbenzimidazole-5-sulfonamide

N,N-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-propylbenzimidazole-5-sulfonamide (PubChem CID 29114607) has the molecular formula C20H25N3O2S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is N,N-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-propylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-propylbenzimidazole-5-sulfonamide
PubChem CID29114607
Molecular FormulaC20H25N3O2S2
Molecular Weight403.57 g/mol
Exact Mass403.14
IUPAC NameN,N-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(CSc2ccc(C)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C20H25N3O2S2/c1-5-12-23-19-11-10-17(27(24,25)22(3)4)13-18(19)21-20(23)14-26-16-8-6-15(2)7-9-16/h6-11,13H,5,12,14H2,1-4H3
InChIKeyWRMREPNYIZUQIV-UHFFFAOYSA-N
XLogP4.30
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 55752608
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 30134426
N,N-dimethyl-1-propyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-sulfonamide
CID 30010142
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 39808490
2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 46825636
2-[(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 75450782
2-[[ethyl-[(2-methylphenyl)methyl]amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 52586748
N,N,1-trimethyl-2-[3-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]benzimidazole-5-sulfonamide
CID 24642911
2-[(3,4-difluoroanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 112799809
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 30401627
1-ethyl-2-[(2-methoxy-5-methylphenyl)methylsulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide
CID 112812810
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 46818040

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-propylbenzimidazole-5-sulfonamide?
The IUPAC name of N,N-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-propylbenzimidazole-5-sulfonamide (CID 29114607) is N,N-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-propylbenzimidazole-5-sulfonamide.
What is the SMILES notation for N,N-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-propylbenzimidazole-5-sulfonamide?
The canonical SMILES for N,N-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-propylbenzimidazole-5-sulfonamide is CCCn1c(CSc2ccc(C)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of N,N-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-propylbenzimidazole-5-sulfonamide?
The InChIKey is WRMREPNYIZUQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S2/c1-5-12-23-19-11-10-17(27(24,25)22(3)4)13-18(19)21-20(23)14-26-16-8-6-15(2)7-9-16/h6-11,13H,5,12,14H2,1-4H3.
What are the key properties of N,N-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-propylbenzimidazole-5-sulfonamide?
N,N-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-propylbenzimidazole-5-sulfonamide has a molecular weight of 403.57 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-propylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 29114607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).