(3S)-N-(2,4-dichlorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide

C21H24Cl2N2O3S — CID 28567196

IUPAC(3S)-N-(2,4-dichlorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1Cl)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1
InChIInChI=1S/C21H24Cl2N2O3S/c22-18-10-11-20(19(23)14-18)24-21(26)17-9-4-12-25(15-17)29(27,28)13-5-8-16-6-2-1-3-7-16/h1-3,6-7,10-11,14,17H,4-5,8-9,12-13,15H2,(H,24,26)/t17-/m0/s1
InChIKeyMDQSWGMPYAWQOB-KRWDZBQOSA-N
MW455.41 g/mol
LogP4.61
Rot. Bonds7

About (3S)-N-(2,4-dichlorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide

(3S)-N-(2,4-dichlorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide (PubChem CID 28567196) has the molecular formula C21H24Cl2N2O3S and a molecular weight of 455.41 g/mol. Its IUPAC name is (3S)-N-(2,4-dichlorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2,4-dichlorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
PubChem CID28567196
Molecular FormulaC21H24Cl2N2O3S
Molecular Weight455.41 g/mol
Exact Mass454.09
IUPAC Name(3S)-N-(2,4-dichlorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1Cl)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1
InChIInChI=1S/C21H24Cl2N2O3S/c22-18-10-11-20(19(23)14-18)24-21(26)17-9-4-12-25(15-17)29(27,28)13-5-8-16-6-2-1-3-7-16/h1-3,6-7,10-11,14,17H,4-5,8-9,12-13,15H2,(H,24,26)/t17-/m0/s1
InChIKeyMDQSWGMPYAWQOB-KRWDZBQOSA-N
XLogP4.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-chloro-4-[[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]amino]benzoate
CID 94027087
(3S)-N-(2,4-difluorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 92683451
(3S)-N-(2,6-difluorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 28579455
(3S)-N-(2,3-dimethylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 28566089
N-(2-phenylethyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43876653
1-(4-chlorophenyl)sulfonyl-N-(2,4-dichlorophenyl)piperidine-3-carboxamide
CID 43042431
(3R)-1-(3-phenylpropylsulfonyl)-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide
CID 94864145
N-(4-methoxyphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43916521
(3R)-N-(3-methoxyphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 99949692
N-[2-(2-chlorophenoxy)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 133239657
(3S)-N-[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 28636107
N-(4-phenylmethoxyphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43916267

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,4-dichlorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(2,4-dichlorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide (CID 28567196) is (3S)-N-(2,4-dichlorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2,4-dichlorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2,4-dichlorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide is O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1.
What is the InChIKey of (3S)-N-(2,4-dichlorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The InChIKey is MDQSWGMPYAWQOB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24Cl2N2O3S/c22-18-10-11-20(19(23)14-18)24-21(26)17-9-4-12-25(15-17)29(27,28)13-5-8-16-6-2-1-3-7-16/h1-3,6-7,10-11,14,17H,4-5,8-9,12-13,15H2,(H,24,26)/t17-/m0/s1.
What are the key properties of (3S)-N-(2,4-dichlorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
(3S)-N-(2,4-dichlorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide has a molecular weight of 455.41 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,4-dichlorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide is sourced from PubChem (CID 28567196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).