2-chloro-4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoic acid

C12H14ClNO5S — CID 107216439

IUPAC2-chloro-4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCC[C@H](O)C2)cc1Cl
InChIInChI=1S/C12H14ClNO5S/c13-11-6-9(3-4-10(11)12(16)17)20(18,19)14-5-1-2-8(15)7-14/h3-4,6,8,15H,1-2,5,7H2,(H,16,17)/t8-/m0/s1
InChIKeyTUDXDJXHWJNAAL-QMMMGPOBSA-N
MW319.77 g/mol
LogP1.18
Rot. Bonds3

About 2-chloro-4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoic acid

2-chloro-4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoic acid (PubChem CID 107216439) has the molecular formula C12H14ClNO5S and a molecular weight of 319.77 g/mol. Its IUPAC name is 2-chloro-4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoic acid
PubChem CID107216439
Molecular FormulaC12H14ClNO5S
Molecular Weight319.77 g/mol
Exact Mass319.03
IUPAC Name2-chloro-4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCC[C@H](O)C2)cc1Cl
InChIInChI=1S/C12H14ClNO5S/c13-11-6-9(3-4-10(11)12(16)17)20(18,19)14-5-1-2-8(15)7-14/h3-4,6,8,15H,1-2,5,7H2,(H,16,17)/t8-/m0/s1
InChIKeyTUDXDJXHWJNAAL-QMMMGPOBSA-N
XLogP1.18
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-aminopiperidin-1-yl)sulfonyl-2-chlorobenzoic acid
CID 107090004
5-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-2-methoxybenzoic acid
CID 107216444
2-chloro-4-[4-(methoxymethyl)azepan-1-yl]sulfonylbenzoic acid
CID 136547952
2-chloro-4-[(3R,5S)-3,5-difluoropiperidin-1-yl]sulfonylbenzoic acid
CID 167775188
3-chloro-1-(3,4-dichlorophenyl)sulfonylpiperidine
CID 63397150
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-3-ol
CID 43394280
2-chloro-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215234
4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-2-(trifluoromethyl)benzoic acid
CID 167954773
4-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-(trifluoromethyl)benzoic acid
CID 167755952
(3S)-1-(4-iodophenyl)sulfonylpiperidin-3-ol
CID 71654100
1-(3-amino-5-chloro-4-methylphenyl)sulfonylpiperidin-3-ol
CID 43502770
(3S)-1-(3-amino-4-bromophenyl)sulfonylpiperidin-3-ol
CID 107213789

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2-chloro-4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoic acid (CID 107216439) is 2-chloro-4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-chloro-4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoic acid is O=C(O)c1ccc(S(=O)(=O)N2CCC[C@H](O)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is TUDXDJXHWJNAAL-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14ClNO5S/c13-11-6-9(3-4-10(11)12(16)17)20(18,19)14-5-1-2-8(15)7-14/h3-4,6,8,15H,1-2,5,7H2,(H,16,17)/t8-/m0/s1.
What are the key properties of 2-chloro-4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoic acid?
2-chloro-4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 319.77 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 107216439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).