2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide

C23H28ClN3O3S — CID 55389012

IUPAC2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC1CCN(c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3Cl)cc2)CC1
InChIInChI=1S/C23H28ClN3O3S/c1-17-10-14-26(15-11-17)19-6-4-18(5-7-19)25-23(28)21-16-20(8-9-22(21)24)31(29,30)27-12-2-3-13-27/h4-9,16-17H,2-3,10-15H2,1H3,(H,25,28)
InChIKeyADUSXKJEODQEHI-UHFFFAOYSA-N
MW462.02 g/mol
LogP4.61
Rot. Bonds5

About 2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide

2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 55389012) has the molecular formula C23H28ClN3O3S and a molecular weight of 462.02 g/mol. Its IUPAC name is 2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID55389012
Molecular FormulaC23H28ClN3O3S
Molecular Weight462.02 g/mol
Exact Mass461.15
IUPAC Name2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC1CCN(c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3Cl)cc2)CC1
InChIInChI=1S/C23H28ClN3O3S/c1-17-10-14-26(15-11-17)19-6-4-18(5-7-19)25-23(28)21-16-20(8-9-22(21)24)31(29,30)27-12-2-3-13-27/h4-9,16-17H,2-3,10-15H2,1H3,(H,25,28)
InChIKeyADUSXKJEODQEHI-UHFFFAOYSA-N
XLogP4.61
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.02
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-piperidin-1-ylsulfonylbenzamide
CID 46387444
N-[4-(4-methylpiperidin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9033710
2-chloro-5-(4-methylpiperidin-1-yl)sulfonyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 92684315
2-chloro-N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 43882758
2-chloro-N-(4-methylphenyl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 4857710
2-chloro-N-(4-cyclopentyloxyphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 46570003
2-chloro-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 43882746
2-chloro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 50944725
2-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-methylsulfonylbenzamide
CID 9303240
2,5-dichloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 3387472
2-methyl-N-(4-morpholin-4-ylphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 2111262
2-chloro-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-nitrobenzamide
CID 26862516

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide (CID 55389012) is 2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide is CC1CCN(c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3Cl)cc2)CC1.
What is the InChIKey of 2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is ADUSXKJEODQEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3S/c1-17-10-14-26(15-11-17)19-6-4-18(5-7-19)25-23(28)21-16-20(8-9-22(21)24)31(29,30)27-12-2-3-13-27/h4-9,16-17H,2-3,10-15H2,1H3,(H,25,28).
What are the key properties of 2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 462.02 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 55389012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).