1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid

C13H15BrClNO4S — CID 106605662

IUPAC1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCN(S(=O)(=O)c2ccc(Cl)c(Br)c2)C(C(=O)O)C1
InChIInChI=1S/C13H15BrClNO4S/c1-8-4-5-16(12(6-8)13(17)18)21(19,20)9-2-3-11(15)10(14)7-9/h2-3,7-8,12H,4-6H2,1H3,(H,17,18)
InChIKeyCOLQDBDIGXBTPN-UHFFFAOYSA-N
MW396.69 g/mol
LogP2.98
Rot. Bonds3

About 1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid

1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid (PubChem CID 106605662) has the molecular formula C13H15BrClNO4S and a molecular weight of 396.69 g/mol. Its IUPAC name is 1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
PubChem CID106605662
Molecular FormulaC13H15BrClNO4S
Molecular Weight396.69 g/mol
Exact Mass394.96
IUPAC Name1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCN(S(=O)(=O)c2ccc(Cl)c(Br)c2)C(C(=O)O)C1
InChIInChI=1S/C13H15BrClNO4S/c1-8-4-5-16(12(6-8)13(17)18)21(19,20)9-2-3-11(15)10(14)7-9/h2-3,7-8,12H,4-6H2,1H3,(H,17,18)
InChIKeyCOLQDBDIGXBTPN-UHFFFAOYSA-N
XLogP2.98
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.69
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methoxyphenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422053
1-(4-bromo-2-fluorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422145
1-(3-bromo-4-chlorophenyl)sulfonyl-2-methylazepane
CID 106612325
1-(3-bromo-4-chlorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 106546810
1-(3-bromo-4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 106610949
(2R)-1-(3-bromo-4-chlorophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120716985
1-(3-bromo-4-methoxyphenyl)sulfonyl-2,4-dimethylpiperidine
CID 62330241
(2R)-1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 10991265
4-acetyl-1-(3,4-dichlorophenyl)sulfonylpiperazine-2-carboxylic acid
CID 91537330
(2R,4R)-1-(4-bromo-3-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000929
(2S)-1-(4-bromo-3-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 45291241
1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422133

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid (CID 106605662) is 1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid is CC1CCN(S(=O)(=O)c2ccc(Cl)c(Br)c2)C(C(=O)O)C1.
What is the InChIKey of 1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid?
The InChIKey is COLQDBDIGXBTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO4S/c1-8-4-5-16(12(6-8)13(17)18)21(19,20)9-2-3-11(15)10(14)7-9/h2-3,7-8,12H,4-6H2,1H3,(H,17,18).
What are the key properties of 1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid?
1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid has a molecular weight of 396.69 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 106605662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).