2-[[1-(3-chlorophenyl)ethylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide

C21H27ClN4O2S — CID 112771054

IUPAC2-[[1-(3-chlorophenyl)ethylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(CNC(C)c2cccc(Cl)c2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C21H27ClN4O2S/c1-5-11-26-20-10-9-18(29(27,28)25(3)4)13-19(20)24-21(26)14-23-15(2)16-7-6-8-17(22)12-16/h6-10,12-13,15,23H,5,11,14H2,1-4H3
InChIKeyNVSICLFHYTYURZ-UHFFFAOYSA-N
MW434.99 g/mol
LogP4.20
Rot. Bonds8

About 2-[[1-(3-chlorophenyl)ethylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide

2-[[1-(3-chlorophenyl)ethylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide (PubChem CID 112771054) has the molecular formula C21H27ClN4O2S and a molecular weight of 434.99 g/mol. Its IUPAC name is 2-[[1-(3-chlorophenyl)ethylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[[1-(3-chlorophenyl)ethylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
PubChem CID112771054
Molecular FormulaC21H27ClN4O2S
Molecular Weight434.99 g/mol
Exact Mass434.15
IUPAC Name2-[[1-(3-chlorophenyl)ethylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(CNC(C)c2cccc(Cl)c2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C21H27ClN4O2S/c1-5-11-26-20-10-9-18(29(27,28)25(3)4)13-19(20)24-21(26)14-23-15(2)16-7-6-8-17(22)12-16/h6-10,12-13,15,23H,5,11,14H2,1-4H3
InChIKeyNVSICLFHYTYURZ-UHFFFAOYSA-N
XLogP4.20
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-1-propyl-2-[(1-pyridin-3-ylethylamino)methyl]benzimidazole-5-sulfonamide
CID 112801808
2-[[1-(2-fluorophenyl)ethylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 18191536
2-[(5-chloro-2-fluoroanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 46678234
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 29114372
2-[(3,4-difluoroanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 112799809
1-ethyl-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-N,N-dimethylbenzimidazole-5-sulfonamide
CID 40718282
N,N-dimethyl-1-propyl-2-[[3-(trifluoromethyl)anilino]methyl]benzimidazole-5-sulfonamide
CID 46633443
1-butyl-2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]benzimidazole-5-sulfonamide
CID 40660240
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 39808490
N,N-dimethyl-1-propyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzimidazole-5-sulfonamide
CID 55535080
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2,5-dichlorobenzoate
CID 46814003
2-[(2-benzylanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 33163913

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chlorophenyl)ethylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[[1-(3-chlorophenyl)ethylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide (CID 112771054) is 2-[[1-(3-chlorophenyl)ethylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[[1-(3-chlorophenyl)ethylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[[1-(3-chlorophenyl)ethylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide is CCCn1c(CNC(C)c2cccc(Cl)c2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 2-[[1-(3-chlorophenyl)ethylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
The InChIKey is NVSICLFHYTYURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2S/c1-5-11-26-20-10-9-18(29(27,28)25(3)4)13-19(20)24-21(26)14-23-15(2)16-7-6-8-17(22)12-16/h6-10,12-13,15,23H,5,11,14H2,1-4H3.
What are the key properties of 2-[[1-(3-chlorophenyl)ethylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
2-[[1-(3-chlorophenyl)ethylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide has a molecular weight of 434.99 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chlorophenyl)ethylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 112771054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).