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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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).