(2S)-1-[2-(3-chlorophenyl)ethylsulfonyl]piperidine-2-carboxylic acid

C14H18ClNO4S — CID 164632162

IUPAC(2S)-1-[2-(3-chlorophenyl)ethylsulfonyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1S(=O)(=O)CCc1cccc(Cl)c1
InChIInChI=1S/C14H18ClNO4S/c15-12-5-3-4-11(10-12)7-9-21(19,20)16-8-2-1-6-13(16)14(17)18/h3-5,10,13H,1-2,6-9H2,(H,17,18)/t13-/m0/s1
InChIKeyZZXDEJBNLQSWSO-ZDUSSCGKSA-N
MW331.82 g/mol
LogP2.15
Rot. Bonds5

About (2S)-1-[2-(3-chlorophenyl)ethylsulfonyl]piperidine-2-carboxylic acid

(2S)-1-[2-(3-chlorophenyl)ethylsulfonyl]piperidine-2-carboxylic acid (PubChem CID 164632162) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is (2S)-1-[2-(3-chlorophenyl)ethylsulfonyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(3-chlorophenyl)ethylsulfonyl]piperidine-2-carboxylic acid
PubChem CID164632162
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name(2S)-1-[2-(3-chlorophenyl)ethylsulfonyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1S(=O)(=O)CCc1cccc(Cl)c1
InChIInChI=1S/C14H18ClNO4S/c15-12-5-3-4-11(10-12)7-9-21(19,20)16-8-2-1-6-13(16)14(17)18/h3-5,10,13H,1-2,6-9H2,(H,17,18)/t13-/m0/s1
InChIKeyZZXDEJBNLQSWSO-ZDUSSCGKSA-N
XLogP2.15
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Phenylmethanesulfonyl-piperidine-2-carboxylic acid 3-(4-chloro-phenyl)-propyl ester
CID 44280742
(2R)-1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid
CID 18727125
1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid
CID 22615693
(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-2-ethylpiperidine-2-carboxylic acid
CID 69541740
1-[2-Chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid
CID 69541747
(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid
CID 91440757
(2R)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid
CID 154064423
(2S)-1-[(2,4,6-trifluorophenyl)methylsulfonyl]piperidine-2-carboxylic acid
CID 169192530
1-[(2,4,6-Trifluorophenyl)methylsulfonyl]piperidine-2-carboxylic acid
CID 170169429
1-[(4-Fluorophenyl)methylsulfonyl]piperidine-2-carboxylic acid
CID 43242409
1-[4-Chloro-2-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid
CID 45475735
(2S)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-2-carboxylic acid
CID 66264244

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(3-chlorophenyl)ethylsulfonyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(3-chlorophenyl)ethylsulfonyl]piperidine-2-carboxylic acid (CID 164632162) is (2S)-1-[2-(3-chlorophenyl)ethylsulfonyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(3-chlorophenyl)ethylsulfonyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(3-chlorophenyl)ethylsulfonyl]piperidine-2-carboxylic acid is O=C(O)[C@@H]1CCCCN1S(=O)(=O)CCc1cccc(Cl)c1.
What is the InChIKey of (2S)-1-[2-(3-chlorophenyl)ethylsulfonyl]piperidine-2-carboxylic acid?
The InChIKey is ZZXDEJBNLQSWSO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c15-12-5-3-4-11(10-12)7-9-21(19,20)16-8-2-1-6-13(16)14(17)18/h3-5,10,13H,1-2,6-9H2,(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-1-[2-(3-chlorophenyl)ethylsulfonyl]piperidine-2-carboxylic acid?
(2S)-1-[2-(3-chlorophenyl)ethylsulfonyl]piperidine-2-carboxylic acid has a molecular weight of 331.82 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(3-chlorophenyl)ethylsulfonyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 164632162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).