2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide

C23H30ClN5O2S — CID 29114372

IUPAC2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C23H30ClN5O2S/c1-4-10-29-22-9-8-20(32(30,31)26(2)3)16-21(22)25-23(29)17-27-11-13-28(14-12-27)19-7-5-6-18(24)15-19/h5-9,15-16H,4,10-14,17H2,1-3H3
InChIKeyUFFMGROHDSXLAR-UHFFFAOYSA-N
MW476.05 g/mol
LogP3.67
Rot. Bonds7

About 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide

2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide (PubChem CID 29114372) has the molecular formula C23H30ClN5O2S and a molecular weight of 476.05 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
PubChem CID29114372
Molecular FormulaC23H30ClN5O2S
Molecular Weight476.05 g/mol
Exact Mass475.18
IUPAC Name2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C23H30ClN5O2S/c1-4-10-29-22-9-8-20(32(30,31)26(2)3)16-21(22)25-23(29)17-27-11-13-28(14-12-27)19-7-5-6-18(24)15-19/h5-9,15-16H,4,10-14,17H2,1-3H3
InChIKeyUFFMGROHDSXLAR-UHFFFAOYSA-N
XLogP3.67
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.05
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1-propylbenzimidazole-5-sulfonamide
CID 34925412
2-[[1-(3-chlorophenyl)ethylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 112771054
1-ethyl-N,N-dimethyl-2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide
CID 112801352
2-[(5-chloro-2-fluoroanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 46678234
2-[[4-(diethylsulfamoyl)piperazin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 16597923
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 39808490
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2,5-dichlorobenzoate
CID 46814003
N,N-dimethyl-2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-1-propylbenzimidazole-5-sulfonamide
CID 38846412
1-butyl-2-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide
CID 39777111
5-chloro-2-(piperazin-1-ylmethyl)-1-propylbenzimidazole
CID 62316362
2-[(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 75450782
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl naphthalene-1-carboxylate
CID 46814027

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide (CID 29114372) is 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide is CCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
The InChIKey is UFFMGROHDSXLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O2S/c1-4-10-29-22-9-8-20(32(30,31)26(2)3)16-21(22)25-23(29)17-27-11-13-28(14-12-27)19-7-5-6-18(24)15-19/h5-9,15-16H,4,10-14,17H2,1-3H3.
What are the key properties of 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide has a molecular weight of 476.05 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 29114372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).