(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide

C20H30ClN3O4S — CID 92641834

IUPAC(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
SMILESO=C(NCCCN1CCOCC1)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1
InChIInChI=1S/C20H30ClN3O4S/c21-19-6-1-4-17(14-19)16-29(26,27)24-9-2-5-18(15-24)20(25)22-7-3-8-23-10-12-28-13-11-23/h1,4,6,14,18H,2-3,5,7-13,15-16H2,(H,22,25)/t18-/m1/s1
InChIKeyAJWITZYPJZNZAC-GOSISDBHSA-N
MW444.00 g/mol
LogP1.72
Rot. Bonds8

About (3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide

(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide (PubChem CID 92641834) has the molecular formula C20H30ClN3O4S and a molecular weight of 444.00 g/mol. Its IUPAC name is (3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
PubChem CID92641834
Molecular FormulaC20H30ClN3O4S
Molecular Weight444.00 g/mol
Exact Mass443.16
IUPAC Name(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
SMILESO=C(NCCCN1CCOCC1)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1
InChIInChI=1S/C20H30ClN3O4S/c21-19-6-1-4-17(14-19)16-29(26,27)24-9-2-5-18(15-24)20(25)22-7-3-8-23-10-12-28-13-11-23/h1,4,6,14,18H,2-3,5,7-13,15-16H2,(H,22,25)/t18-/m1/s1
InChIKeyAJWITZYPJZNZAC-GOSISDBHSA-N
XLogP1.72
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.00
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 92641651
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 92641650
(3S)-N-(3-morpholin-4-ylpropyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 92677076
(3R)-1-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 92696521
(3S)-N-(2-tert-butylsulfanylethyl)-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641778
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-cyclopropylpiperidine-3-carboxamide
CID 92641774
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-cyclopentylpiperidine-3-carboxamide
CID 92641664
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-propan-2-ylpiperidine-3-carboxamide
CID 92641652
methyl 1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate
CID 91671575
[(3R)-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 92641668
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 100507734
N-[2-(4-tert-butylphenoxy)ethyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 133252126

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide (CID 92641834) is (3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide is O=C(NCCCN1CCOCC1)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1.
What is the InChIKey of (3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide?
The InChIKey is AJWITZYPJZNZAC-GOSISDBHSA-N. The full InChI is InChI=1S/C20H30ClN3O4S/c21-19-6-1-4-17(14-19)16-29(26,27)24-9-2-5-18(15-24)20(25)22-7-3-8-23-10-12-28-13-11-23/h1,4,6,14,18H,2-3,5,7-13,15-16H2,(H,22,25)/t18-/m1/s1.
What are the key properties of (3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide?
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide has a molecular weight of 444.00 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide is sourced from PubChem (CID 92641834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).