(3S)-1-(4-chlorophenyl)sulfonyl-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide

C24H31ClN2O4S — CID 100675660

IUPAC(3S)-1-(4-chlorophenyl)sulfonyl-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
SMILESCC(C)Oc1cccc(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C24H31ClN2O4S/c1-18(2)31-22-9-3-6-19(16-22)7-4-14-26-24(28)20-8-5-15-27(17-20)32(29,30)23-12-10-21(25)11-13-23/h3,6,9-13,16,18,20H,4-5,7-8,14-15,17H2,1-2H3,(H,26,28)/t20-/m0/s1
InChIKeyPCZVYAOZAODHFO-FQEVSTJZSA-N
MW479.04 g/mol
LogP4.28
Rot. Bonds9

About (3S)-1-(4-chlorophenyl)sulfonyl-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide

(3S)-1-(4-chlorophenyl)sulfonyl-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide (PubChem CID 100675660) has the molecular formula C24H31ClN2O4S and a molecular weight of 479.04 g/mol. Its IUPAC name is (3S)-1-(4-chlorophenyl)sulfonyl-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-chlorophenyl)sulfonyl-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
PubChem CID100675660
Molecular FormulaC24H31ClN2O4S
Molecular Weight479.04 g/mol
Exact Mass478.17
IUPAC Name(3S)-1-(4-chlorophenyl)sulfonyl-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
SMILESCC(C)Oc1cccc(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C24H31ClN2O4S/c1-18(2)31-22-9-3-6-19(16-22)7-4-14-26-24(28)20-8-5-15-27(17-20)32(29,30)23-12-10-21(25)11-13-23/h3,6,9-13,16,18,20H,4-5,7-8,14-15,17H2,1-2H3,(H,26,28)/t20-/m0/s1
InChIKeyPCZVYAOZAODHFO-FQEVSTJZSA-N
XLogP4.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.04
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
CID 100670729
1-methylsulfonyl-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
CID 132657660
(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methoxyphenyl)propyl]piperidine-3-carboxamide
CID 100670690
1-(4-chlorophenyl)sulfonyl-N-[3-(3,4-dimethoxyphenyl)propyl]piperidine-3-carboxamide
CID 133189543
1-(4-chlorophenyl)sulfonyl-N-[3-(4-methoxyphenyl)propyl]piperidine-3-carboxamide
CID 55920266
1-(4-fluorophenyl)sulfonyl-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-4-carboxamide
CID 100652484
(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
CID 100670759
1-(4-methoxyphenyl)sulfonyl-N-[(3-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide
CID 53282820
(3R)-N-[3-(2-chlorophenyl)propyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 100675499
(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide
CID 100669260
1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide
CID 133168217
1-ethylsulfonyl-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
CID 132660565

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chlorophenyl)sulfonyl-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-chlorophenyl)sulfonyl-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide (CID 100675660) is (3S)-1-(4-chlorophenyl)sulfonyl-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-chlorophenyl)sulfonyl-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-chlorophenyl)sulfonyl-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide is CC(C)Oc1cccc(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1.
What is the InChIKey of (3S)-1-(4-chlorophenyl)sulfonyl-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide?
The InChIKey is PCZVYAOZAODHFO-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H31ClN2O4S/c1-18(2)31-22-9-3-6-19(16-22)7-4-14-26-24(28)20-8-5-15-27(17-20)32(29,30)23-12-10-21(25)11-13-23/h3,6,9-13,16,18,20H,4-5,7-8,14-15,17H2,1-2H3,(H,26,28)/t20-/m0/s1.
What are the key properties of (3S)-1-(4-chlorophenyl)sulfonyl-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide?
(3S)-1-(4-chlorophenyl)sulfonyl-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide has a molecular weight of 479.04 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chlorophenyl)sulfonyl-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 100675660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).