3-chloro-5-(4-piperidin-1-ylsulfonylphenyl)benzoic acid

C18H18ClNO4S — CID 53229074

IUPAC3-chloro-5-(4-piperidin-1-ylsulfonylphenyl)benzoic acid
SMILESO=C(O)c1cc(Cl)cc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIInChI=1S/C18H18ClNO4S/c19-16-11-14(10-15(12-16)18(21)22)13-4-6-17(7-5-13)25(23,24)20-8-2-1-3-9-20/h4-7,10-12H,1-3,8-9H2,(H,21,22)
InChIKeyVCUHFGSVZNZAFW-UHFFFAOYSA-N
MW379.87 g/mol
LogP3.88
Rot. Bonds4

About 3-chloro-5-(4-piperidin-1-ylsulfonylphenyl)benzoic acid

3-chloro-5-(4-piperidin-1-ylsulfonylphenyl)benzoic acid (PubChem CID 53229074) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is 3-chloro-5-(4-piperidin-1-ylsulfonylphenyl)benzoic acid.

Molecular Properties

Compound Name3-chloro-5-(4-piperidin-1-ylsulfonylphenyl)benzoic acid
PubChem CID53229074
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Name3-chloro-5-(4-piperidin-1-ylsulfonylphenyl)benzoic acid
SMILESO=C(O)c1cc(Cl)cc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIInChI=1S/C18H18ClNO4S/c19-16-11-14(10-15(12-16)18(21)22)13-4-6-17(7-5-13)25(23,24)20-8-2-1-3-9-20/h4-7,10-12H,1-3,8-9H2,(H,21,22)
InChIKeyVCUHFGSVZNZAFW-UHFFFAOYSA-N
XLogP3.88
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-5-(4-piperidin-1-ylsulfonylphenyl)benzoic acid
CID 53229065
3-hydroxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
CID 53228964
3-methoxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
CID 53228977
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
2-chloro-4-(4-piperidin-1-ylsulfonylphenyl)phenol
CID 53221589
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
3-(azepan-1-ylsulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid
CID 56880851
2-(4-pyrrolidin-1-ylsulfonylphenyl)pyridine-4-carboxylic acid
CID 53224682
4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide
CID 3537523
3-(4-piperidin-1-ylsulfonylphenyl)-N-propan-2-ylbenzamide
CID 46385925
N-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 43976412
3-piperidin-1-ylsulfonyl-5-sulfanylbenzoic acid
CID 54531475

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(4-piperidin-1-ylsulfonylphenyl)benzoic acid?
The IUPAC name of 3-chloro-5-(4-piperidin-1-ylsulfonylphenyl)benzoic acid (CID 53229074) is 3-chloro-5-(4-piperidin-1-ylsulfonylphenyl)benzoic acid.
What is the SMILES notation for 3-chloro-5-(4-piperidin-1-ylsulfonylphenyl)benzoic acid?
The canonical SMILES for 3-chloro-5-(4-piperidin-1-ylsulfonylphenyl)benzoic acid is O=C(O)c1cc(Cl)cc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1.
What is the InChIKey of 3-chloro-5-(4-piperidin-1-ylsulfonylphenyl)benzoic acid?
The InChIKey is VCUHFGSVZNZAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4S/c19-16-11-14(10-15(12-16)18(21)22)13-4-6-17(7-5-13)25(23,24)20-8-2-1-3-9-20/h4-7,10-12H,1-3,8-9H2,(H,21,22).
What are the key properties of 3-chloro-5-(4-piperidin-1-ylsulfonylphenyl)benzoic acid?
3-chloro-5-(4-piperidin-1-ylsulfonylphenyl)benzoic acid has a molecular weight of 379.87 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(4-piperidin-1-ylsulfonylphenyl)benzoic acid is sourced from PubChem (CID 53229074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).