1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid

C14H18ClNO4S — CID 104595678

IUPAC1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCCCC1(C)C(=O)O
InChIInChI=1S/C14H18ClNO4S/c1-10-11(15)6-5-7-12(10)21(19,20)16-9-4-3-8-14(16,2)13(17)18/h5-7H,3-4,8-9H2,1-2H3,(H,17,18)
InChIKeyZMXXBTRAKSIOLQ-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.67
Rot. Bonds3

About 1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid

1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid (PubChem CID 104595678) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
PubChem CID104595678
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCCCC1(C)C(=O)O
InChIInChI=1S/C14H18ClNO4S/c1-10-11(15)6-5-7-12(10)21(19,20)16-9-4-3-8-14(16,2)13(17)18/h5-7H,3-4,8-9H2,1-2H3,(H,17,18)
InChIKeyZMXXBTRAKSIOLQ-UHFFFAOYSA-N
XLogP2.67
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595612
1-(3-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63149607
(2S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methylpyrrolidine-2-carboxamide
CID 71473430
1-(3,5-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595604
1-(4-methoxyphenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595640
1-(3-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 43361313
1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-2-methylpiperidine-2-carboxylic acid
CID 104595586
1-(2-chloro-6-methylsulfonylphenyl)cyclopentane-1-carboxylic acid
CID 117487595
1-(azepan-1-ylsulfonyl)-2-methylpiperidine-2-carboxylic acid
CID 104595620
1-(3-chloro-2-methylphenyl)sulfonyl-4-phenylpiperazine
CID 11951648
1-(3-methoxyphenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid
CID 81258397
1-(3-chloro-2-methylphenyl)sulfonyl-4-propan-2-ylpiperazine
CID 47203381

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid (CID 104595678) is 1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid is Cc1c(Cl)cccc1S(=O)(=O)N1CCCCC1(C)C(=O)O.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid?
The InChIKey is ZMXXBTRAKSIOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-10-11(15)6-5-7-12(10)21(19,20)16-9-4-3-8-14(16,2)13(17)18/h5-7H,3-4,8-9H2,1-2H3,(H,17,18).
What are the key properties of 1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid?
1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid has a molecular weight of 331.82 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 104595678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).