(3R)-N-(2-benzoyl-4-chlorophenyl)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide

C25H30ClN3O4S — CID 92689558

IUPAC(3R)-N-(2-benzoyl-4-chlorophenyl)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide
SMILESCC1CCN(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)C2)CC1
InChIInChI=1S/C25H30ClN3O4S/c1-18-11-14-28(15-12-18)34(32,33)29-13-5-8-20(17-29)25(31)27-23-10-9-21(26)16-22(23)24(30)19-6-3-2-4-7-19/h2-4,6-7,9-10,16,18,20H,5,8,11-15,17H2,1H3,(H,27,31)/t20-/m1/s1
InChIKeyMRWAYJKQSKPIOJ-HXUWFJFHSA-N
MW504.05 g/mol
LogP4.20
Rot. Bonds6

About (3R)-N-(2-benzoyl-4-chlorophenyl)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide

(3R)-N-(2-benzoyl-4-chlorophenyl)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 92689558) has the molecular formula C25H30ClN3O4S and a molecular weight of 504.05 g/mol. Its IUPAC name is (3R)-N-(2-benzoyl-4-chlorophenyl)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(2-benzoyl-4-chlorophenyl)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide
PubChem CID92689558
Molecular FormulaC25H30ClN3O4S
Molecular Weight504.05 g/mol
Exact Mass503.16
IUPAC Name(3R)-N-(2-benzoyl-4-chlorophenyl)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide
SMILESCC1CCN(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)C2)CC1
InChIInChI=1S/C25H30ClN3O4S/c1-18-11-14-28(15-12-18)34(32,33)29-13-5-8-20(17-29)25(31)27-23-10-9-21(26)16-22(23)24(30)19-6-3-2-4-7-19/h2-4,6-7,9-10,16,18,20H,5,8,11-15,17H2,1H3,(H,27,31)/t20-/m1/s1
InChIKeyMRWAYJKQSKPIOJ-HXUWFJFHSA-N
XLogP4.20
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.05
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-(2-benzoyl-4-chlorophenyl)-1-(dimethylsulfamoyl)piperidine-3-carboxamide
CID 92671735
1-(benzenesulfonyl)-N-(2-benzoyl-4-chlorophenyl)piperidine-3-carboxamide
CID 16862444
N-(2-benzoyl-4-chlorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863407
(3S)-N-(2-benzoyl-4-chlorophenyl)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 98050950
N-(2-benzoyl-4-chlorophenyl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935002
N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863410
N-(2-benzoyl-4-methylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16829294
cis-(1R,2S)-2-[(2-benzoyl-4-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40548385
N-(2-benzoyl-4-chlorophenyl)-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 17223887
N-(2-acetylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 42936626
1-(4-methylpiperidin-1-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 20911382
1-(4-chlorophenyl)sulfonyl-N-(2,4-dichlorophenyl)piperidine-3-carboxamide
CID 43042431

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2-benzoyl-4-chlorophenyl)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-(2-benzoyl-4-chlorophenyl)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide (CID 92689558) is (3R)-N-(2-benzoyl-4-chlorophenyl)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(2-benzoyl-4-chlorophenyl)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(2-benzoyl-4-chlorophenyl)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide is CC1CCN(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)C2)CC1.
What is the InChIKey of (3R)-N-(2-benzoyl-4-chlorophenyl)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is MRWAYJKQSKPIOJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H30ClN3O4S/c1-18-11-14-28(15-12-18)34(32,33)29-13-5-8-20(17-29)25(31)27-23-10-9-21(26)16-22(23)24(30)19-6-3-2-4-7-19/h2-4,6-7,9-10,16,18,20H,5,8,11-15,17H2,1H3,(H,27,31)/t20-/m1/s1.
What are the key properties of (3R)-N-(2-benzoyl-4-chlorophenyl)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide?
(3R)-N-(2-benzoyl-4-chlorophenyl)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 504.05 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2-benzoyl-4-chlorophenyl)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 92689558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).