1-[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]piperidine-4-carboxamide

C21H24ClN3O4S — CID 126031541

IUPAC1-[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]piperidine-4-carboxamide
SMILESCc1cc(Cl)ccc1N(CC(=O)N1CCC(C(N)=O)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H24ClN3O4S/c1-15-13-17(22)7-8-19(15)25(30(28,29)18-5-3-2-4-6-18)14-20(26)24-11-9-16(10-12-24)21(23)27/h2-8,13,16H,9-12,14H2,1H3,(H2,23,27)
InChIKeyOHTCGCALWKARCS-UHFFFAOYSA-N
MW449.96 g/mol
LogP2.57
Rot. Bonds6

About 1-[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]piperidine-4-carboxamide

1-[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]piperidine-4-carboxamide (PubChem CID 126031541) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is 1-[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]piperidine-4-carboxamide
PubChem CID126031541
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC Name1-[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]piperidine-4-carboxamide
SMILESCc1cc(Cl)ccc1N(CC(=O)N1CCC(C(N)=O)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H24ClN3O4S/c1-15-13-17(22)7-8-19(15)25(30(28,29)18-5-3-2-4-6-18)14-20(26)24-11-9-16(10-12-24)21(23)27/h2-8,13,16H,9-12,14H2,1H3,(H2,23,27)
InChIKeyOHTCGCALWKARCS-UHFFFAOYSA-N
XLogP2.57
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chloro-2-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 51343656
ethyl 1-[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]piperidine-4-carboxylate
CID 2973500
N-(4-chloro-2-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 28589447
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)benzenesulfonamide
CID 51343685
ethyl 1-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]piperidine-4-carboxylate
CID 126032460
1-[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]piperidine-4-carboxamide
CID 2982052
N-(4-chloro-2-methylphenyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 126154958
1-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]piperidine-4-carboxamide
CID 30267622
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N,N-dibenzylacetamide
CID 30170000
1-[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]piperidine-4-carboxamide
CID 2930245
1-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]piperidine-4-carboxamide
CID 92684224
1-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]piperidine-4-carboxamide
CID 2976213

Frequently Asked Questions

What is the IUPAC name of 1-[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]piperidine-4-carboxamide (CID 126031541) is 1-[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]piperidine-4-carboxamide is Cc1cc(Cl)ccc1N(CC(=O)N1CCC(C(N)=O)CC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]piperidine-4-carboxamide?
The InChIKey is OHTCGCALWKARCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-15-13-17(22)7-8-19(15)25(30(28,29)18-5-3-2-4-6-18)14-20(26)24-11-9-16(10-12-24)21(23)27/h2-8,13,16H,9-12,14H2,1H3,(H2,23,27).
What are the key properties of 1-[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]piperidine-4-carboxamide?
1-[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]piperidine-4-carboxamide has a molecular weight of 449.96 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 126031541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).