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

C24H30ClN3O3S — CID 46387444

IUPAC2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-piperidin-1-ylsulfonylbenzamide
SMILESCC1CCN(c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)cc2)CC1
InChIInChI=1S/C24H30ClN3O3S/c1-18-11-15-27(16-12-18)20-7-5-19(6-8-20)26-24(29)22-17-21(9-10-23(22)25)32(30,31)28-13-3-2-4-14-28/h5-10,17-18H,2-4,11-16H2,1H3,(H,26,29)
InChIKeyDEMDXJXKKPJYPD-UHFFFAOYSA-N
MW476.04 g/mol
LogP5.00
Rot. Bonds5

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

2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 46387444) has the molecular formula C24H30ClN3O3S and a molecular weight of 476.04 g/mol. Its IUPAC name is 2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-piperidin-1-ylsulfonylbenzamide
PubChem CID46387444
Molecular FormulaC24H30ClN3O3S
Molecular Weight476.04 g/mol
Exact Mass475.17
IUPAC Name2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-piperidin-1-ylsulfonylbenzamide
SMILESCC1CCN(c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)cc2)CC1
InChIInChI=1S/C24H30ClN3O3S/c1-18-11-15-27(16-12-18)20-7-5-19(6-8-20)26-24(29)22-17-21(9-10-23(22)25)32(30,31)28-13-3-2-4-14-28/h5-10,17-18H,2-4,11-16H2,1H3,(H,26,29)
InChIKeyDEMDXJXKKPJYPD-UHFFFAOYSA-N
XLogP5.00
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.04
LogP ≤ 55.00
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-pyrrolidin-1-ylsulfonylbenzamide
CID 55389012
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-cyclopentyloxyphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 46570003
N-(4-benzamidophenyl)-2-chloro-5-piperidin-1-ylsulfonylbenzamide
CID 1240122
2-methyl-N-(4-morpholin-4-ylphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 2111262
3-(azepan-1-ylsulfonyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559304
2-chloro-N-(4-methylphenyl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 4857710
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-piperidin-1-ylsulfonylbenzamide (CID 46387444) is 2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-piperidin-1-ylsulfonylbenzamide is CC1CCN(c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)cc2)CC1.
What is the InChIKey of 2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-piperidin-1-ylsulfonylbenzamide?
The InChIKey is DEMDXJXKKPJYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O3S/c1-18-11-15-27(16-12-18)20-7-5-19(6-8-20)26-24(29)22-17-21(9-10-23(22)25)32(30,31)28-13-3-2-4-14-28/h5-10,17-18H,2-4,11-16H2,1H3,(H,26,29).
What are the key properties of 2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-piperidin-1-ylsulfonylbenzamide?
2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 476.04 g/mol, XLogP of 5.00, 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-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 46387444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).