2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N,N,1-trimethylbenzimidazole-5-sulfonamide

C23H28ClN5O3S — CID 55971058

IUPAC2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N,N,1-trimethylbenzimidazole-5-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N1CCN(c3ccc(Cl)cc3)CC1)n2C
InChIInChI=1S/C23H28ClN5O3S/c1-26(2)33(31,32)19-8-9-21-20(16-19)25-22(27(21)3)10-11-23(30)29-14-12-28(13-15-29)18-6-4-17(24)5-7-18/h4-9,16H,10-15H2,1-3H3
InChIKeyBIPUBOOIAZBLNV-UHFFFAOYSA-N
MW490.03 g/mol
LogP2.76
Rot. Bonds6

About 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N,N,1-trimethylbenzimidazole-5-sulfonamide

2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N,N,1-trimethylbenzimidazole-5-sulfonamide (PubChem CID 55971058) has the molecular formula C23H28ClN5O3S and a molecular weight of 490.03 g/mol. Its IUPAC name is 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N,N,1-trimethylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N,N,1-trimethylbenzimidazole-5-sulfonamide
PubChem CID55971058
Molecular FormulaC23H28ClN5O3S
Molecular Weight490.03 g/mol
Exact Mass489.16
IUPAC Name2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N,N,1-trimethylbenzimidazole-5-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N1CCN(c3ccc(Cl)cc3)CC1)n2C
InChIInChI=1S/C23H28ClN5O3S/c1-26(2)33(31,32)19-8-9-21-20(16-19)25-22(27(21)3)10-11-23(30)29-14-12-28(13-15-29)18-6-4-17(24)5-7-18/h4-9,16H,10-15H2,1-3H3
InChIKeyBIPUBOOIAZBLNV-UHFFFAOYSA-N
XLogP2.76
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.03
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N,1-trimethyl-2-(3-oxo-3-piperazin-1-ylpropyl)benzimidazole-5-sulfonamide
CID 119401535
2-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-3-oxopropyl]-N,N,1-trimethylbenzimidazole-5-sulfonamide
CID 55902542
2-[4-[3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoyl]piperazin-1-yl]-N,N-diethylacetamide
CID 41363685
N-(4-chlorophenyl)-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 24580406
2-[3-[4-(4-hydroxybenzoyl)piperidin-1-yl]-3-oxopropyl]-N,N,1-trimethylbenzimidazole-5-sulfonamide
CID 24615493
1-(azepan-1-yl)-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one
CID 27658996
N-[(3,4-difluorophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-methylpropanamide
CID 55558387
N-cyclohexyl-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-methylpropanamide
CID 46666978
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(2-pyrrolidin-1-ylbutyl)propanamide
CID 43064901
N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 40938134
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(4-methylphenyl)propanamide
CID 24580395
N-[(2S)-1-aminopropan-2-yl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-methylpropanamide
CID 129414976

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N,N,1-trimethylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N,N,1-trimethylbenzimidazole-5-sulfonamide (CID 55971058) is 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N,N,1-trimethylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N,N,1-trimethylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N,N,1-trimethylbenzimidazole-5-sulfonamide is CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N1CCN(c3ccc(Cl)cc3)CC1)n2C.
What is the InChIKey of 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N,N,1-trimethylbenzimidazole-5-sulfonamide?
The InChIKey is BIPUBOOIAZBLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O3S/c1-26(2)33(31,32)19-8-9-21-20(16-19)25-22(27(21)3)10-11-23(30)29-14-12-28(13-15-29)18-6-4-17(24)5-7-18/h4-9,16H,10-15H2,1-3H3.
What are the key properties of 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N,N,1-trimethylbenzimidazole-5-sulfonamide?
2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N,N,1-trimethylbenzimidazole-5-sulfonamide has a molecular weight of 490.03 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N,N,1-trimethylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 55971058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).