2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid

C18H20BrNO4S — CID 18914695

IUPAC2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIInChI=1S/C18H20BrNO4S/c1-12(2)11-17(18(21)22)20-25(23,24)16-9-5-14(6-10-16)13-3-7-15(19)8-4-13/h3-10,12,17,20H,11H2,1-2H3,(H,21,22)
InChIKeyQVNUOLHHXUUNEH-UHFFFAOYSA-N
MW426.33 g/mol
LogP3.89
Rot. Bonds7

About 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid

2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid (PubChem CID 18914695) has the molecular formula C18H20BrNO4S and a molecular weight of 426.33 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid
PubChem CID18914695
Molecular FormulaC18H20BrNO4S
Molecular Weight426.33 g/mol
Exact Mass425.03
IUPAC Name2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIInChI=1S/C18H20BrNO4S/c1-12(2)11-17(18(21)22)20-25(23,24)16-9-5-14(6-10-16)13-3-7-15(19)8-4-13/h3-10,12,17,20H,11H2,1-2H3,(H,21,22)
InChIKeyQVNUOLHHXUUNEH-UHFFFAOYSA-N
XLogP3.89
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoate
CID 10767122
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 7061989
(2S)-4-methyl-2-[(4-propan-2-ylphenyl)sulfonylamino]pentanoic acid
CID 61155878
(2R)-2-[[4-(dimethylamino)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 122069284
(2S)-2-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 61156389
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylsulfanylpropanoic acid
CID 1242610
2-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 119142039
(2R)-2-[(4-bromo-2-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 28828960
(2R)-2-[(2,5-dibromophenyl)sulfonylamino]-4-methylpentanoic acid
CID 28828956
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 42256056
(2S)-2-[(4-bromophenyl)sulfonylamino]pentanedioic acid
CID 25198912
(2S)-2-[(3-bromo-4-cyanophenyl)sulfonylamino]-4-methylpentanoic acid
CID 120606461

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid (CID 18914695) is 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid is CC(C)CC(NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid?
The InChIKey is QVNUOLHHXUUNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO4S/c1-12(2)11-17(18(21)22)20-25(23,24)16-9-5-14(6-10-16)13-3-7-15(19)8-4-13/h3-10,12,17,20H,11H2,1-2H3,(H,21,22).
What are the key properties of 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid?
2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid has a molecular weight of 426.33 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 18914695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).