(3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide

C21H24ClN3O4S — CID 41079088

IUPAC(3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H24ClN3O4S/c1-14(15-6-10-19(11-7-15)30(23,28)29)24-20(26)17-3-2-12-25(13-17)21(27)16-4-8-18(22)9-5-16/h4-11,14,17H,2-3,12-13H2,1H3,(H,24,26)(H2,23,28,29)/t14-,17-/m0/s1
InChIKeyYTHKGKVPRYVBRQ-YOEHRIQHSA-N
MW449.96 g/mol
LogP2.72
Rot. Bonds5

About (3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide

(3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide (PubChem CID 41079088) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is (3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide
PubChem CID41079088
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC Name(3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H24ClN3O4S/c1-14(15-6-10-19(11-7-15)30(23,28)29)24-20(26)17-3-2-12-25(13-17)21(27)16-4-8-18(22)9-5-16/h4-11,14,17H,2-3,12-13H2,1H3,(H,24,26)(H2,23,28,29)/t14-,17-/m0/s1
InChIKeyYTHKGKVPRYVBRQ-YOEHRIQHSA-N
XLogP2.72
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-bromophenyl)ethyl]-1-(4-chlorobenzoyl)piperidine-3-carboxamide
CID 112761911
(3R)-1-(furan-2-carbonyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide
CID 32614549
2-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid
CID 119170132
(3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 51923958
1-(4-fluorobenzoyl)-N-[1-(4-sulfamoylphenyl)ethyl]piperidine-4-carboxamide
CID 4884408
1-(4-chlorobenzoyl)-N-(1-hydroxypropan-2-yl)piperidine-3-carboxamide
CID 78856900
(3S)-1-(4-chlorobenzoyl)-N-[(1R)-1-thiophen-2-ylethyl]piperidine-3-carboxamide
CID 31109673
N-[1-(3,4-difluorophenyl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 18103430
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-(4-chlorobenzoyl)piperidine-3-carboxylate
CID 42898298
(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 92821014
N-benzhydryl-1-(4-chlorobenzoyl)piperidine-3-carboxamide
CID 3410633
N-[1-(3-chlorophenyl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 18103394

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide (CID 41079088) is (3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide is C[C@H](NC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is YTHKGKVPRYVBRQ-YOEHRIQHSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-14(15-6-10-19(11-7-15)30(23,28)29)24-20(26)17-3-2-12-25(13-17)21(27)16-4-8-18(22)9-5-16/h4-11,14,17H,2-3,12-13H2,1H3,(H,24,26)(H2,23,28,29)/t14-,17-/m0/s1.
What are the key properties of (3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide?
(3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 449.96 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 41079088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).