(3S)-4-[(4-bromophenyl)sulfonyl-methylamino]-3-phenylbutanoate

C17H17BrNO4S- — CID 7045231

IUPAC(3S)-4-[(4-bromophenyl)sulfonyl-methylamino]-3-phenylbutanoate
SMILESCN(C[C@@H](CC(=O)[O-])c1ccccc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H18BrNO4S/c1-19(24(22,23)16-9-7-15(18)8-10-16)12-14(11-17(20)21)13-5-3-2-4-6-13/h2-10,14H,11-12H2,1H3,(H,20,21)/p-1/t14-/m1/s1
InChIKeyZAYJNNROIJHMNP-CQSZACIVSA-M
MW411.30 g/mol
LogP1.99
Rot. Bonds7

About (3S)-4-[(4-bromophenyl)sulfonyl-methylamino]-3-phenylbutanoate

(3S)-4-[(4-bromophenyl)sulfonyl-methylamino]-3-phenylbutanoate (PubChem CID 7045231) has the molecular formula C17H17BrNO4S- and a molecular weight of 411.30 g/mol. Its IUPAC name is (3S)-4-[(4-bromophenyl)sulfonyl-methylamino]-3-phenylbutanoate.

Molecular Properties

Compound Name(3S)-4-[(4-bromophenyl)sulfonyl-methylamino]-3-phenylbutanoate
PubChem CID7045231
Molecular FormulaC17H17BrNO4S-
Molecular Weight411.30 g/mol
Exact Mass410.01
IUPAC Name(3S)-4-[(4-bromophenyl)sulfonyl-methylamino]-3-phenylbutanoate
SMILESCN(C[C@@H](CC(=O)[O-])c1ccccc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H18BrNO4S/c1-19(24(22,23)16-9-7-15(18)8-10-16)12-14(11-17(20)21)13-5-3-2-4-6-13/h2-10,14H,11-12H2,1H3,(H,20,21)/p-1/t14-/m1/s1
InChIKeyZAYJNNROIJHMNP-CQSZACIVSA-M
XLogP1.99
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-bromophenyl)sulfonyl-methylamino]-3-phenylbutanoate
CID 3463211
N-[(2R)-4-hydroxy-2-phenylbutyl]-N-methylbenzenesulfonamide
CID 124638191
N-(2-hydroxy-2-phenylethyl)-4-iodo-N-methylbenzenesulfonamide
CID 4982665
phenyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate
CID 38886752
4-[benzenesulfonyl(methyl)amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylbutanamide
CID 3437911
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[(4-fluorophenyl)-phenylmethyl]acetamide
CID 55779481
4-bromo-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61060305
4-bromo-N-[(4-fluorophenyl)-phenylmethyl]-N-methylbenzenesulfonamide
CID 138999298
N-[1-(4-bromophenyl)ethyl]-N-methylbenzenesulfonamide
CID 102147308
2-[N-(benzenesulfonyl)-4-bromoanilino]acetate
CID 7329873
3-[(4-bromophenyl)sulfonyl-methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 54991645
N-(2-hydroxypropyl)-N-methyl-4-propan-2-ylbenzenesulfonamide
CID 55060830

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(4-bromophenyl)sulfonyl-methylamino]-3-phenylbutanoate?
The IUPAC name of (3S)-4-[(4-bromophenyl)sulfonyl-methylamino]-3-phenylbutanoate (CID 7045231) is (3S)-4-[(4-bromophenyl)sulfonyl-methylamino]-3-phenylbutanoate.
What is the SMILES notation for (3S)-4-[(4-bromophenyl)sulfonyl-methylamino]-3-phenylbutanoate?
The canonical SMILES for (3S)-4-[(4-bromophenyl)sulfonyl-methylamino]-3-phenylbutanoate is CN(C[C@@H](CC(=O)[O-])c1ccccc1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of (3S)-4-[(4-bromophenyl)sulfonyl-methylamino]-3-phenylbutanoate?
The InChIKey is ZAYJNNROIJHMNP-CQSZACIVSA-M. The full InChI is InChI=1S/C17H18BrNO4S/c1-19(24(22,23)16-9-7-15(18)8-10-16)12-14(11-17(20)21)13-5-3-2-4-6-13/h2-10,14H,11-12H2,1H3,(H,20,21)/p-1/t14-/m1/s1.
What are the key properties of (3S)-4-[(4-bromophenyl)sulfonyl-methylamino]-3-phenylbutanoate?
(3S)-4-[(4-bromophenyl)sulfonyl-methylamino]-3-phenylbutanoate has a molecular weight of 411.30 g/mol, XLogP of 1.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(4-bromophenyl)sulfonyl-methylamino]-3-phenylbutanoate is sourced from PubChem (CID 7045231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).