N,N-dimethyl-1-propyl-2-[(1-pyridin-3-ylethylamino)methyl]benzimidazole-5-sulfonamide

C20H27N5O2S — CID 112801808

IUPACN,N-dimethyl-1-propyl-2-[(1-pyridin-3-ylethylamino)methyl]benzimidazole-5-sulfonamide
SMILESCCCn1c(CNC(C)c2cccnc2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C20H27N5O2S/c1-5-11-25-19-9-8-17(28(26,27)24(3)4)12-18(19)23-20(25)14-22-15(2)16-7-6-10-21-13-16/h6-10,12-13,15,22H,5,11,14H2,1-4H3
InChIKeyZXWCUJHANCPDOA-UHFFFAOYSA-N
MW401.54 g/mol
LogP2.94
Rot. Bonds8

About N,N-dimethyl-1-propyl-2-[(1-pyridin-3-ylethylamino)methyl]benzimidazole-5-sulfonamide

N,N-dimethyl-1-propyl-2-[(1-pyridin-3-ylethylamino)methyl]benzimidazole-5-sulfonamide (PubChem CID 112801808) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is N,N-dimethyl-1-propyl-2-[(1-pyridin-3-ylethylamino)methyl]benzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-1-propyl-2-[(1-pyridin-3-ylethylamino)methyl]benzimidazole-5-sulfonamide
PubChem CID112801808
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC NameN,N-dimethyl-1-propyl-2-[(1-pyridin-3-ylethylamino)methyl]benzimidazole-5-sulfonamide
SMILESCCCn1c(CNC(C)c2cccnc2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C20H27N5O2S/c1-5-11-25-19-9-8-17(28(26,27)24(3)4)12-18(19)23-20(25)14-22-15(2)16-7-6-10-21-13-16/h6-10,12-13,15,22H,5,11,14H2,1-4H3
InChIKeyZXWCUJHANCPDOA-UHFFFAOYSA-N
XLogP2.94
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-(3-chlorophenyl)ethylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 112771054
2-[[1-(2-fluorophenyl)ethylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 18191536
1-ethyl-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-N,N-dimethylbenzimidazole-5-sulfonamide
CID 40718282
N,N-dimethyl-1-propyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzimidazole-5-sulfonamide
CID 55535080
2-[(3,4-difluoroanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 112799809
2-[(5-chloro-2-fluoroanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 46678234
2-[(2-benzylanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 33163913
N,N-dimethyl-1-propyl-2-[[3-(trifluoromethyl)anilino]methyl]benzimidazole-5-sulfonamide
CID 46633443
N,N-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-propylbenzimidazole-5-sulfonamide
CID 29114607
1-butyl-2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]benzimidazole-5-sulfonamide
CID 40660240
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-[[[cyclopropyl-(4-methoxyphenyl)methyl]amino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 112804495

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-propyl-2-[(1-pyridin-3-ylethylamino)methyl]benzimidazole-5-sulfonamide?
The IUPAC name of N,N-dimethyl-1-propyl-2-[(1-pyridin-3-ylethylamino)methyl]benzimidazole-5-sulfonamide (CID 112801808) is N,N-dimethyl-1-propyl-2-[(1-pyridin-3-ylethylamino)methyl]benzimidazole-5-sulfonamide.
What is the SMILES notation for N,N-dimethyl-1-propyl-2-[(1-pyridin-3-ylethylamino)methyl]benzimidazole-5-sulfonamide?
The canonical SMILES for N,N-dimethyl-1-propyl-2-[(1-pyridin-3-ylethylamino)methyl]benzimidazole-5-sulfonamide is CCCn1c(CNC(C)c2cccnc2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of N,N-dimethyl-1-propyl-2-[(1-pyridin-3-ylethylamino)methyl]benzimidazole-5-sulfonamide?
The InChIKey is ZXWCUJHANCPDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-5-11-25-19-9-8-17(28(26,27)24(3)4)12-18(19)23-20(25)14-22-15(2)16-7-6-10-21-13-16/h6-10,12-13,15,22H,5,11,14H2,1-4H3.
What are the key properties of N,N-dimethyl-1-propyl-2-[(1-pyridin-3-ylethylamino)methyl]benzimidazole-5-sulfonamide?
N,N-dimethyl-1-propyl-2-[(1-pyridin-3-ylethylamino)methyl]benzimidazole-5-sulfonamide has a molecular weight of 401.54 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-propyl-2-[(1-pyridin-3-ylethylamino)methyl]benzimidazole-5-sulfonamide is sourced from PubChem (CID 112801808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).