4-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide

C22H27ClN4O3S — CID 30857697

IUPAC4-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCN1CCN(c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)cc2)CC1
InChIInChI=1S/C22H27ClN4O3S/c1-25-12-14-26(15-13-25)19-7-5-18(6-8-19)24-22(28)17-4-9-20(23)21(16-17)31(29,30)27-10-2-3-11-27/h4-9,16H,2-3,10-15H2,1H3,(H,24,28)
InChIKeyVCDLLNSTNHUFIS-UHFFFAOYSA-N
MW463.00 g/mol
LogP3.13
Rot. Bonds5

About 4-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide

4-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 30857697) has the molecular formula C22H27ClN4O3S and a molecular weight of 463.00 g/mol. Its IUPAC name is 4-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID30857697
Molecular FormulaC22H27ClN4O3S
Molecular Weight463.00 g/mol
Exact Mass462.15
IUPAC Name4-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCN1CCN(c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)cc2)CC1
InChIInChI=1S/C22H27ClN4O3S/c1-25-12-14-26(15-13-25)19-7-5-18(6-8-19)24-22(28)17-4-9-20(23)21(16-17)31(29,30)27-10-2-3-11-27/h4-9,16H,2-3,10-15H2,1H3,(H,24,28)
InChIKeyVCDLLNSTNHUFIS-UHFFFAOYSA-N
XLogP3.13
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.00
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetamidophenyl)-4-chloro-3-piperidin-1-ylsulfonylbenzamide
CID 2583012
3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 26679596
4-chloro-N-(4-fluorophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2704875
4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 4796502
4-chloro-N-(3,5-dimethylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2710139
4-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-morpholin-4-ylsulfonylbenzamide
CID 30840501
4-chloro-N-(3,5-dimethylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2683305
4-chloro-N-[4-(dimethylsulfamoyl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55339394
1-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 27896718
3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(cyanomethyl)phenyl]benzamide
CID 26375346
N-(4-chlorophenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 2666218
3,4-dichloro-N-(4-piperidin-1-ylphenyl)benzamide
CID 807268

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 30857697) is 4-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide is CN1CCN(c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)cc2)CC1.
What is the InChIKey of 4-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is VCDLLNSTNHUFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3S/c1-25-12-14-26(15-13-25)19-7-5-18(6-8-19)24-22(28)17-4-9-20(23)21(16-17)31(29,30)27-10-2-3-11-27/h4-9,16H,2-3,10-15H2,1H3,(H,24,28).
What are the key properties of 4-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
4-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 463.00 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 30857697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).