5-(4-aminopiperidin-1-yl)sulfonyl-2-bromobenzoic acid

C12H15BrN2O4S — CID 61402713

IUPAC5-(4-aminopiperidin-1-yl)sulfonyl-2-bromobenzoic acid
SMILESNC1CCN(S(=O)(=O)c2ccc(Br)c(C(=O)O)c2)CC1
InChIInChI=1S/C12H15BrN2O4S/c13-11-2-1-9(7-10(11)12(16)17)20(18,19)15-5-3-8(14)4-6-15/h1-2,7-8H,3-6,14H2,(H,16,17)
InChIKeyOQBUUBJIUQDLQP-UHFFFAOYSA-N
MW363.23 g/mol
LogP1.26
Rot. Bonds3

About 5-(4-aminopiperidin-1-yl)sulfonyl-2-bromobenzoic acid

5-(4-aminopiperidin-1-yl)sulfonyl-2-bromobenzoic acid (PubChem CID 61402713) has the molecular formula C12H15BrN2O4S and a molecular weight of 363.23 g/mol. Its IUPAC name is 5-(4-aminopiperidin-1-yl)sulfonyl-2-bromobenzoic acid.

Molecular Properties

Compound Name5-(4-aminopiperidin-1-yl)sulfonyl-2-bromobenzoic acid
PubChem CID61402713
Molecular FormulaC12H15BrN2O4S
Molecular Weight363.23 g/mol
Exact Mass361.99
IUPAC Name5-(4-aminopiperidin-1-yl)sulfonyl-2-bromobenzoic acid
SMILESNC1CCN(S(=O)(=O)c2ccc(Br)c(C(=O)O)c2)CC1
InChIInChI=1S/C12H15BrN2O4S/c13-11-2-1-9(7-10(11)12(16)17)20(18,19)15-5-3-8(14)4-6-15/h1-2,7-8H,3-6,14H2,(H,16,17)
InChIKeyOQBUUBJIUQDLQP-UHFFFAOYSA-N
XLogP1.26
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(4-aminopiperidin-1-yl)sulfonyl-2-bromobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 796412
2-bromo-5-morpholin-4-ylsulfonylbenzoic acid
CID 802146
2-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 63164658
2-bromo-5-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 102956749
2-bromo-5-(3,5-diethylpiperidin-1-yl)sulfonylbenzoic acid
CID 20505851
1-(3-bromo-4-methoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959359
3-(4-aminopiperidin-1-yl)sulfonylbenzenesulfonamide
CID 43556327
(2-bromo-5-pyrrolidin-1-ylsulfonylphenyl)-pyrrolidin-1-ylmethanone
CID 32615367
1-(3-bromo-4-chlorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120708379
1-(benzenesulfonyl)piperidin-4-amine;hydrochloride
CID 53433554
ethyl 1-(4-bromo-3-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 55921407
2-bromo-5-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 43430976

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminopiperidin-1-yl)sulfonyl-2-bromobenzoic acid?
The IUPAC name of 5-(4-aminopiperidin-1-yl)sulfonyl-2-bromobenzoic acid (CID 61402713) is 5-(4-aminopiperidin-1-yl)sulfonyl-2-bromobenzoic acid.
What is the SMILES notation for 5-(4-aminopiperidin-1-yl)sulfonyl-2-bromobenzoic acid?
The canonical SMILES for 5-(4-aminopiperidin-1-yl)sulfonyl-2-bromobenzoic acid is NC1CCN(S(=O)(=O)c2ccc(Br)c(C(=O)O)c2)CC1.
What is the InChIKey of 5-(4-aminopiperidin-1-yl)sulfonyl-2-bromobenzoic acid?
The InChIKey is OQBUUBJIUQDLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4S/c13-11-2-1-9(7-10(11)12(16)17)20(18,19)15-5-3-8(14)4-6-15/h1-2,7-8H,3-6,14H2,(H,16,17).
What are the key properties of 5-(4-aminopiperidin-1-yl)sulfonyl-2-bromobenzoic acid?
5-(4-aminopiperidin-1-yl)sulfonyl-2-bromobenzoic acid has a molecular weight of 363.23 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminopiperidin-1-yl)sulfonyl-2-bromobenzoic acid is sourced from PubChem (CID 61402713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).