2-bromo-4-chloro-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid

C13H15BrClNO4S — CID 20506044

IUPAC2-bromo-4-chloro-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid
SMILESCC1CCN(S(=O)(=O)c2cc(C(=O)O)c(Br)cc2Cl)CC1
InChIInChI=1S/C13H15BrClNO4S/c1-8-2-4-16(5-3-8)21(19,20)12-6-9(13(17)18)10(14)7-11(12)15/h6-8H,2-5H2,1H3,(H,17,18)
InChIKeyPTZLXCJTHHIUKN-UHFFFAOYSA-N
MW396.69 g/mol
LogP3.22
Rot. Bonds3

About 2-bromo-4-chloro-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid

2-bromo-4-chloro-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid (PubChem CID 20506044) has the molecular formula C13H15BrClNO4S and a molecular weight of 396.69 g/mol. Its IUPAC name is 2-bromo-4-chloro-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2-bromo-4-chloro-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid
PubChem CID20506044
Molecular FormulaC13H15BrClNO4S
Molecular Weight396.69 g/mol
Exact Mass394.96
IUPAC Name2-bromo-4-chloro-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid
SMILESCC1CCN(S(=O)(=O)c2cc(C(=O)O)c(Br)cc2Cl)CC1
InChIInChI=1S/C13H15BrClNO4S/c1-8-2-4-16(5-3-8)21(19,20)12-6-9(13(17)18)10(14)7-11(12)15/h6-8H,2-5H2,1H3,(H,17,18)
InChIKeyPTZLXCJTHHIUKN-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(azepan-1-ylsulfonyl)-2-bromo-4-chlorobenzoic acid
CID 20506104
3-bromo-4-(4-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 22748535
2,4-dichloro-5-(3-hydroxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 62943175
4-chloro-3-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 6952489
1-(4-bromo-2-chlorophenyl)sulfonyl-4-methylazepane
CID 62044969
5-(azepan-1-ylsulfonyl)-4-chloro-2-methoxybenzoic acid
CID 20506094
2-bromo-5-[(4-methylpiperidin-1-yl)sulfonylamino]benzoic acid
CID 115295978
1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-4-methylpiperidine
CID 35295703
2,4-dichloro-5-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 124705019
5-bromo-2-(4-methylpiperidin-1-yl)sulfonylaniline
CID 43256810
8-chloro-7-(4-methylpiperidin-1-yl)sulfonyl-[1,3]thiazolo[3,2-a]quinazolin-5-one
CID 5303297
2,6-dichloro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 61227210

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 2-bromo-4-chloro-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid (CID 20506044) is 2-bromo-4-chloro-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2-bromo-4-chloro-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 2-bromo-4-chloro-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid is CC1CCN(S(=O)(=O)c2cc(C(=O)O)c(Br)cc2Cl)CC1.
What is the InChIKey of 2-bromo-4-chloro-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid?
The InChIKey is PTZLXCJTHHIUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO4S/c1-8-2-4-16(5-3-8)21(19,20)12-6-9(13(17)18)10(14)7-11(12)15/h6-8H,2-5H2,1H3,(H,17,18).
What are the key properties of 2-bromo-4-chloro-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid?
2-bromo-4-chloro-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid has a molecular weight of 396.69 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 20506044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).