(2S)-4-(benzenesulfonamido)-2-bromobutanoic acid

C10H12BrNO4S — CID 131850599

IUPAC(2S)-4-(benzenesulfonamido)-2-bromobutanoic acid
SMILESO=C(O)[C@@H](Br)CCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H12BrNO4S/c11-9(10(13)14)6-7-12-17(15,16)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)/t9-/m0/s1
InChIKeyYYGBGCSFPGJTOW-VIFPVBQESA-N
MW322.18 g/mol
LogP1.20
Rot. Bonds6

About (2S)-4-(benzenesulfonamido)-2-bromobutanoic acid

(2S)-4-(benzenesulfonamido)-2-bromobutanoic acid (PubChem CID 131850599) has the molecular formula C10H12BrNO4S and a molecular weight of 322.18 g/mol. Its IUPAC name is (2S)-4-(benzenesulfonamido)-2-bromobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(benzenesulfonamido)-2-bromobutanoic acid
PubChem CID131850599
Molecular FormulaC10H12BrNO4S
Molecular Weight322.18 g/mol
Exact Mass320.97
IUPAC Name(2S)-4-(benzenesulfonamido)-2-bromobutanoic acid
SMILESO=C(O)[C@@H](Br)CCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H12BrNO4S/c11-9(10(13)14)6-7-12-17(15,16)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)/t9-/m0/s1
InChIKeyYYGBGCSFPGJTOW-VIFPVBQESA-N
XLogP1.20
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[2-(benzenesulfonamido)ethyl-methylamino]propanoic acid;hydrochloride
CID 119913396
(2R)-2-amino-N-[2-(benzenesulfonamido)ethyl]propanamide
CID 119279110
N-[2-[2-(benzenesulfonamido)ethylamino]ethyl]benzenesulfonamide
CID 58729757
4-[(4-methylphenyl)sulfonylamino]-2-phenylsulfanylbutanoic acid
CID 67586105
N-(2-methylsulfonylethyl)benzenesulfonamide
CID 63090699
(2S)-2-amino-4-[(4-aminophenyl)sulfonylamino]butanoic acid
CID 67154285
N-(2-iodoethyl)benzenesulfonamide
CID 68718657
N-(4-bromobutyl)benzenesulfonamide
CID 106846700
3-(benzenesulfonamido)-2-phenoxypropanoic acid
CID 21178348
(2S)-N-(benzenesulfonyl)-2-bromopentanamide
CID 7035642
4-[(4-methoxycarbonylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 80537799
2-amino-N-[2-(benzenesulfonamido)ethyl]pentanamide
CID 119279112

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(benzenesulfonamido)-2-bromobutanoic acid?
The IUPAC name of (2S)-4-(benzenesulfonamido)-2-bromobutanoic acid (CID 131850599) is (2S)-4-(benzenesulfonamido)-2-bromobutanoic acid.
What is the SMILES notation for (2S)-4-(benzenesulfonamido)-2-bromobutanoic acid?
The canonical SMILES for (2S)-4-(benzenesulfonamido)-2-bromobutanoic acid is O=C(O)[C@@H](Br)CCNS(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-4-(benzenesulfonamido)-2-bromobutanoic acid?
The InChIKey is YYGBGCSFPGJTOW-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12BrNO4S/c11-9(10(13)14)6-7-12-17(15,16)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)/t9-/m0/s1.
What are the key properties of (2S)-4-(benzenesulfonamido)-2-bromobutanoic acid?
(2S)-4-(benzenesulfonamido)-2-bromobutanoic acid has a molecular weight of 322.18 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(benzenesulfonamido)-2-bromobutanoic acid is sourced from PubChem (CID 131850599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).