(3R)-1-[(4-chlorophenyl)methylsulfonyl]-N-(3-prop-2-enoxyphenyl)piperidine-3-carboxamide

C22H25ClN2O4S — CID 92642045

IUPAC(3R)-1-[(4-chlorophenyl)methylsulfonyl]-N-(3-prop-2-enoxyphenyl)piperidine-3-carboxamide
SMILESC=CCOc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C22H25ClN2O4S/c1-2-13-29-21-7-3-6-20(14-21)24-22(26)18-5-4-12-25(15-18)30(27,28)16-17-8-10-19(23)11-9-17/h2-3,6-11,14,18H,1,4-5,12-13,15-16H2,(H,24,26)/t18-/m1/s1
InChIKeyHUPJXXWSSMFARX-GOSISDBHSA-N
MW448.97 g/mol
LogP4.09
Rot. Bonds8

About (3R)-1-[(4-chlorophenyl)methylsulfonyl]-N-(3-prop-2-enoxyphenyl)piperidine-3-carboxamide

(3R)-1-[(4-chlorophenyl)methylsulfonyl]-N-(3-prop-2-enoxyphenyl)piperidine-3-carboxamide (PubChem CID 92642045) has the molecular formula C22H25ClN2O4S and a molecular weight of 448.97 g/mol. Its IUPAC name is (3R)-1-[(4-chlorophenyl)methylsulfonyl]-N-(3-prop-2-enoxyphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(4-chlorophenyl)methylsulfonyl]-N-(3-prop-2-enoxyphenyl)piperidine-3-carboxamide
PubChem CID92642045
Molecular FormulaC22H25ClN2O4S
Molecular Weight448.97 g/mol
Exact Mass448.12
IUPAC Name(3R)-1-[(4-chlorophenyl)methylsulfonyl]-N-(3-prop-2-enoxyphenyl)piperidine-3-carboxamide
SMILESC=CCOc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C22H25ClN2O4S/c1-2-13-29-21-7-3-6-20(14-21)24-22(26)18-5-4-12-25(15-18)30(27,28)16-17-8-10-19(23)11-9-17/h2-3,6-11,14,18H,1,4-5,12-13,15-16H2,(H,24,26)/t18-/m1/s1
InChIKeyHUPJXXWSSMFARX-GOSISDBHSA-N
XLogP4.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.97
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-(3-chlorophenyl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641906
1-[(4-chlorophenyl)methylsulfonyl]-N-(3,4-difluorophenyl)piperidine-3-carboxamide
CID 50810945
1-[(4-chlorophenyl)methylsulfonyl]-N-(3-ethoxyphenyl)piperidine-4-carboxamide
CID 28572806
(3S)-N-(3-fluorophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92642216
N-(3-chloro-4-fluorophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 50810841
1-[(4-chlorophenyl)methylsulfonyl]-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 50810963
(3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 92641894
1-ethylsulfonyl-N-(4-prop-2-enoxyphenyl)piperidine-3-carboxamide
CID 50945076
(3S)-1-[(4-fluorophenyl)methylsulfonyl]-N-(3-methylphenyl)piperidine-3-carboxamide
CID 92642100
1-[(2-chlorophenyl)methyl]-N-(3-prop-2-enoxyphenyl)piperidine-3-carboxamide
CID 43925362
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylphenyl)piperidine-3-carboxamide
CID 92641688
(3S)-1-benzylsulfonyl-N-(3-bromophenyl)piperidine-3-carboxamide
CID 92641267

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4-chlorophenyl)methylsulfonyl]-N-(3-prop-2-enoxyphenyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[(4-chlorophenyl)methylsulfonyl]-N-(3-prop-2-enoxyphenyl)piperidine-3-carboxamide (CID 92642045) is (3R)-1-[(4-chlorophenyl)methylsulfonyl]-N-(3-prop-2-enoxyphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(4-chlorophenyl)methylsulfonyl]-N-(3-prop-2-enoxyphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(4-chlorophenyl)methylsulfonyl]-N-(3-prop-2-enoxyphenyl)piperidine-3-carboxamide is C=CCOc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)c1.
What is the InChIKey of (3R)-1-[(4-chlorophenyl)methylsulfonyl]-N-(3-prop-2-enoxyphenyl)piperidine-3-carboxamide?
The InChIKey is HUPJXXWSSMFARX-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25ClN2O4S/c1-2-13-29-21-7-3-6-20(14-21)24-22(26)18-5-4-12-25(15-18)30(27,28)16-17-8-10-19(23)11-9-17/h2-3,6-11,14,18H,1,4-5,12-13,15-16H2,(H,24,26)/t18-/m1/s1.
What are the key properties of (3R)-1-[(4-chlorophenyl)methylsulfonyl]-N-(3-prop-2-enoxyphenyl)piperidine-3-carboxamide?
(3R)-1-[(4-chlorophenyl)methylsulfonyl]-N-(3-prop-2-enoxyphenyl)piperidine-3-carboxamide has a molecular weight of 448.97 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4-chlorophenyl)methylsulfonyl]-N-(3-prop-2-enoxyphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 92642045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).