1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid

C15H18ClNO6S — CID 122104267

IUPAC1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CC(C(=O)O)CCC2C)c(Cl)c1
InChIInChI=1S/C15H18ClNO6S/c1-9-3-4-11(14(18)19)8-17(9)24(21,22)13-6-5-10(7-12(13)16)15(20)23-2/h5-7,9,11H,3-4,8H2,1-2H3,(H,18,19)
InChIKeyWOHRXKRFYQRXRR-UHFFFAOYSA-N
MW375.83 g/mol
LogP2.00
Rot. Bonds4

About 1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid

1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid (PubChem CID 122104267) has the molecular formula C15H18ClNO6S and a molecular weight of 375.83 g/mol. Its IUPAC name is 1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
PubChem CID122104267
Molecular FormulaC15H18ClNO6S
Molecular Weight375.83 g/mol
Exact Mass375.05
IUPAC Name1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CC(C(=O)O)CCC2C)c(Cl)c1
InChIInChI=1S/C15H18ClNO6S/c1-9-3-4-11(14(18)19)8-17(9)24(21,22)13-6-5-10(7-12(13)16)15(20)23-2/h5-7,9,11H,3-4,8H2,1-2H3,(H,18,19)
InChIKeyWOHRXKRFYQRXRR-UHFFFAOYSA-N
XLogP2.00
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105195
1-(2-chloro-5-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104414
1-(5-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104589
1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104317
1-(3-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083294
methyl 3-chloro-4-(2,3-dimethylpiperazin-1-yl)sulfonylbenzoate
CID 120726046
1-(2-methoxycarbonyl-5-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104511
methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-chlorobenzoate
CID 119959200
1-(2-bromo-4-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083324
(3S,6R)-1-(5-chloro-2-methylthiophen-3-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 166290702
6-methyl-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122083292
1-(2-methoxy-5-methylsulfonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104583

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid (CID 122104267) is 1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid is COC(=O)c1ccc(S(=O)(=O)N2CC(C(=O)O)CCC2C)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
The InChIKey is WOHRXKRFYQRXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO6S/c1-9-3-4-11(14(18)19)8-17(9)24(21,22)13-6-5-10(7-12(13)16)15(20)23-2/h5-7,9,11H,3-4,8H2,1-2H3,(H,18,19).
What are the key properties of 1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid has a molecular weight of 375.83 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122104267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).