2-[[2-bromo-4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid

C17H17Br2NO4S — CID 70184700

IUPAC2-[[2-bromo-4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)C(NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1Br)C(=O)O
InChIInChI=1S/C17H17Br2NO4S/c1-10(2)16(17(21)22)20-25(23,24)15-8-5-12(9-14(15)19)11-3-6-13(18)7-4-11/h3-10,16,20H,1-2H3,(H,21,22)
InChIKeyIYIXOTRNLRKXJW-UHFFFAOYSA-N
MW491.20 g/mol
LogP4.27
Rot. Bonds6

About 2-[[2-bromo-4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid

2-[[2-bromo-4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 70184700) has the molecular formula C17H17Br2NO4S and a molecular weight of 491.20 g/mol. Its IUPAC name is 2-[[2-bromo-4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-bromo-4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID70184700
Molecular FormulaC17H17Br2NO4S
Molecular Weight491.20 g/mol
Exact Mass488.92
IUPAC Name2-[[2-bromo-4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)C(NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1Br)C(=O)O
InChIInChI=1S/C17H17Br2NO4S/c1-10(2)16(17(21)22)20-25(23,24)15-8-5-12(9-14(15)19)11-3-6-13(18)7-4-11/h3-10,16,20H,1-2H3,(H,21,22)
InChIKeyIYIXOTRNLRKXJW-UHFFFAOYSA-N
XLogP4.27
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.20
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
(2S)-2-[[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 10788733
tert-butyl 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 70212133
(2R)-2-[(2,4-dibromophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 103927043
2-[(4-bromo-2-chlorophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 43084117
(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
CID 10833497
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 6933555
(2R)-2-[(4-bromothiophen-3-yl)sulfonylamino]-3-methylbutanoic acid
CID 136584791
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
2-[[4-[4-(aminomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 18914699
(2S)-2-[(2,5-dibromophenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173478
(2R)-2-[[4-(3-cyanophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 57397306

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-bromo-4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid (CID 70184700) is 2-[[2-bromo-4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-bromo-4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-bromo-4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid is CC(C)C(NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1Br)C(=O)O.
What is the InChIKey of 2-[[2-bromo-4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is IYIXOTRNLRKXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2NO4S/c1-10(2)16(17(21)22)20-25(23,24)15-8-5-12(9-14(15)19)11-3-6-13(18)7-4-11/h3-10,16,20H,1-2H3,(H,21,22).
What are the key properties of 2-[[2-bromo-4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
2-[[2-bromo-4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 491.20 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 70184700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).