(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]piperidine-3-carboxamide

C24H29ClN2O3S — CID 125078836

IUPAC(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]piperidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1)c1ccc2c(c1)CCC2
InChIInChI=1S/C24H29ClN2O3S/c1-17(20-11-10-19-6-3-7-21(19)14-20)26-24(28)22-8-4-12-27(15-22)31(29,30)16-18-5-2-9-23(25)13-18/h2,5,9-11,13-14,17,22H,3-4,6-8,12,15-16H2,1H3,(H,26,28)/t17-,22-/m0/s1
InChIKeyDJWCPQWVTYSOQZ-JTSKRJEESA-N
MW461.03 g/mol
LogP4.25
Rot. Bonds6

About (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]piperidine-3-carboxamide

(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]piperidine-3-carboxamide (PubChem CID 125078836) has the molecular formula C24H29ClN2O3S and a molecular weight of 461.03 g/mol. Its IUPAC name is (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]piperidine-3-carboxamide
PubChem CID125078836
Molecular FormulaC24H29ClN2O3S
Molecular Weight461.03 g/mol
Exact Mass460.16
IUPAC Name(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]piperidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1)c1ccc2c(c1)CCC2
InChIInChI=1S/C24H29ClN2O3S/c1-17(20-11-10-19-6-3-7-21(19)14-20)26-24(28)22-8-4-12-27(15-22)31(29,30)16-18-5-2-9-23(25)13-18/h2,5,9-11,13-14,17,22H,3-4,6-8,12,15-16H2,1H3,(H,26,28)/t17-,22-/m0/s1
InChIKeyDJWCPQWVTYSOQZ-JTSKRJEESA-N
XLogP4.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.03
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]piperidine-3-carboxamide
CID 133188957
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
CID 124561555
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 133185942
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-propan-2-ylpiperidine-3-carboxamide
CID 92641652
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine-3-carboxamide
CID 125063260
(3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-3-carboxamide
CID 125064514
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 133185941
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 92641829
(3S)-1-(3-phenylpropylsulfonyl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-3-carboxamide
CID 125077423
(3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]piperidine-3-carboxamide
CID 125086257
(3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]piperidine-3-carboxamide
CID 125087730
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 92641651

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]piperidine-3-carboxamide (CID 125078836) is (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]piperidine-3-carboxamide is C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1)c1ccc2c(c1)CCC2.
What is the InChIKey of (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]piperidine-3-carboxamide?
The InChIKey is DJWCPQWVTYSOQZ-JTSKRJEESA-N. The full InChI is InChI=1S/C24H29ClN2O3S/c1-17(20-11-10-19-6-3-7-21(19)14-20)26-24(28)22-8-4-12-27(15-22)31(29,30)16-18-5-2-9-23(25)13-18/h2,5,9-11,13-14,17,22H,3-4,6-8,12,15-16H2,1H3,(H,26,28)/t17-,22-/m0/s1.
What are the key properties of (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]piperidine-3-carboxamide?
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]piperidine-3-carboxamide has a molecular weight of 461.03 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 125078836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).