(3S)-1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylic acid

C15H19BrN2O5S — CID 94830900

IUPAC(3S)-1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)CCNS(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C15H19BrN2O5S/c16-12-3-5-13(6-4-12)24(22,23)17-8-7-14(19)18-9-1-2-11(10-18)15(20)21/h3-6,11,17H,1-2,7-10H2,(H,20,21)/t11-/m0/s1
InChIKeyFSOZBVBHIJTZSS-NSHDSACASA-N
MW419.30 g/mol
LogP1.44
Rot. Bonds6

About (3S)-1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylic acid

(3S)-1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylic acid (PubChem CID 94830900) has the molecular formula C15H19BrN2O5S and a molecular weight of 419.30 g/mol. Its IUPAC name is (3S)-1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylic acid
PubChem CID94830900
Molecular FormulaC15H19BrN2O5S
Molecular Weight419.30 g/mol
Exact Mass418.02
IUPAC Name(3S)-1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)CCNS(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C15H19BrN2O5S/c16-12-3-5-13(6-4-12)24(22,23)17-8-7-14(19)18-9-1-2-11(10-18)15(20)21/h3-6,11,17H,1-2,7-10H2,(H,20,21)/t11-/m0/s1
InChIKeyFSOZBVBHIJTZSS-NSHDSACASA-N
XLogP1.44
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[3-[(4-methoxyphenyl)sulfonylamino]propanoyl]piperidine-3-carboxylic acid
CID 94830904
1-[3-[(4-nitrophenyl)sulfonylamino]propanoyl]pyrrolidine-3-carboxylic acid
CID 119355051
N-(2-aminoethyl)-1-[3-(benzenesulfonamido)propanoyl]piperidine-3-carboxamide;hydrochloride
CID 119481380
N-[3-(azepan-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide
CID 9314922
4-chloro-N-(3-oxo-3-piperidin-1-ylpropyl)benzenesulfonamide
CID 2236890
(3S)-1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 81120736
(3S)-1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 119174244
1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 43171031
N-[1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidin-4-yl]benzamide
CID 37019523
4-tert-butyl-N-[3-[3-(morpholine-4-carbonyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 55518467
4-methyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 17154059
2-[4-[3-[(4-bromophenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 55718768

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylic acid (CID 94830900) is (3S)-1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)CCNS(=O)(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of (3S)-1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylic acid?
The InChIKey is FSOZBVBHIJTZSS-NSHDSACASA-N. The full InChI is InChI=1S/C15H19BrN2O5S/c16-12-3-5-13(6-4-12)24(22,23)17-8-7-14(19)18-9-1-2-11(10-18)15(20)21/h3-6,11,17H,1-2,7-10H2,(H,20,21)/t11-/m0/s1.
What are the key properties of (3S)-1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylic acid?
(3S)-1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylic acid has a molecular weight of 419.30 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 94830900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).