1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxylic acid

C14H18ClNO5S — CID 136533171

IUPAC1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C)(C(=O)O)C2)cc1Cl
InChIInChI=1S/C14H18ClNO5S/c1-14(13(17)18)6-3-7-16(9-14)22(19,20)10-4-5-12(21-2)11(15)8-10/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,18)
InChIKeyXNPLJTIKYMFXCL-UHFFFAOYSA-N
MW347.82 g/mol
LogP2.22
Rot. Bonds4

About 1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxylic acid

1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxylic acid (PubChem CID 136533171) has the molecular formula C14H18ClNO5S and a molecular weight of 347.82 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxylic acid
PubChem CID136533171
Molecular FormulaC14H18ClNO5S
Molecular Weight347.82 g/mol
Exact Mass347.06
IUPAC Name1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C)(C(=O)O)C2)cc1Cl
InChIInChI=1S/C14H18ClNO5S/c1-14(13(17)18)6-3-7-16(9-14)22(19,20)10-4-5-12(21-2)11(15)8-10/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,18)
InChIKeyXNPLJTIKYMFXCL-UHFFFAOYSA-N
XLogP2.22
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidin-3-ol
CID 115872336
3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 63135546
2-[5-(3-fluoro-3-methylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]acetic acid
CID 146130959
6-(3-chloro-4-methoxyphenyl)sulfonyl-2,2-difluoro-6-azaspiro[2.5]octane
CID 126851681
[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797098
2-chloro-N-(3-chloro-4-methoxyphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26822918
1-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-2-one
CID 110665618
4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 110721471
1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63145982
[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 126395426
(3S)-N-(3-chloro-4-methoxyphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 126398535
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide
CID 52999277

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxylic acid (CID 136533171) is 1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxylic acid is COc1ccc(S(=O)(=O)N2CCCC(C)(C(=O)O)C2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxylic acid?
The InChIKey is XNPLJTIKYMFXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO5S/c1-14(13(17)18)6-3-7-16(9-14)22(19,20)10-4-5-12(21-2)11(15)8-10/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,18).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxylic acid?
1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxylic acid has a molecular weight of 347.82 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 136533171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).