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

C17H17BrFNO4S — CID 10788733

IUPAC(2S)-2-[[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2F)cc1)C(=O)O
InChIInChI=1S/C17H17BrFNO4S/c1-10(2)16(17(21)22)20-25(23,24)13-6-3-11(4-7-13)14-8-5-12(18)9-15(14)19/h3-10,16,20H,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyUWHPJOBPMXNVII-INIZCTEOSA-N
MW430.30 g/mol
LogP3.64
Rot. Bonds6

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

(2S)-2-[[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 10788733) has the molecular formula C17H17BrFNO4S and a molecular weight of 430.30 g/mol. Its IUPAC name is (2S)-2-[[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID10788733
Molecular FormulaC17H17BrFNO4S
Molecular Weight430.30 g/mol
Exact Mass429.00
IUPAC Name(2S)-2-[[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2F)cc1)C(=O)O
InChIInChI=1S/C17H17BrFNO4S/c1-10(2)16(17(21)22)20-25(23,24)13-6-3-11(4-7-13)14-8-5-12(18)9-15(14)19/h3-10,16,20H,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyUWHPJOBPMXNVII-INIZCTEOSA-N
XLogP3.64
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 53.64
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
2-[[2-bromo-4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 70184700
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 6933555
(2R)-3-methyl-2-[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid
CID 51702634
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
4-(4-bromo-2-fluorophenyl)-N-(5-hydroxypentyl)benzenesulfonamide
CID 143148426
3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 43091494
2-[[4-[4-(aminomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 18914699
(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
CID 10833497
(2R)-2-[(4-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29050959
(2R)-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 79011250
(2R)-2-[[4-(difluoromethoxy)-3-fluorophenyl]sulfonylamino]-3-methylbutanoic acid
CID 120606796

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid (CID 10788733) is (2S)-2-[[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is UWHPJOBPMXNVII-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17BrFNO4S/c1-10(2)16(17(21)22)20-25(23,24)13-6-3-11(4-7-13)14-8-5-12(18)9-15(14)19/h3-10,16,20H,1-2H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 430.30 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 10788733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).