(2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid

C11H11BrClNO6S — CID 106605388

IUPAC(2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NS(=O)(=O)c1ccc(Cl)c(Br)c1)C(=O)O
InChIInChI=1S/C11H11BrClNO6S/c1-20-10(15)5-9(11(16)17)14-21(18,19)6-2-3-8(13)7(12)4-6/h2-4,9,14H,5H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyHPQDTCHFWCKWLK-VIFPVBQESA-N
MW400.63 g/mol
LogP1.40
Rot. Bonds6

About (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid (PubChem CID 106605388) has the molecular formula C11H11BrClNO6S and a molecular weight of 400.63 g/mol. Its IUPAC name is (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid
PubChem CID106605388
Molecular FormulaC11H11BrClNO6S
Molecular Weight400.63 g/mol
Exact Mass398.92
IUPAC Name(2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NS(=O)(=O)c1ccc(Cl)c(Br)c1)C(=O)O
InChIInChI=1S/C11H11BrClNO6S/c1-20-10(15)5-9(11(16)17)14-21(18,19)6-2-3-8(13)7(12)4-6/h2-4,9,14H,5H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyHPQDTCHFWCKWLK-VIFPVBQESA-N
XLogP1.40
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.63
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoic acid
CID 106605478
2-[(3-bromo-4-chlorophenyl)sulfonylamino]pentanedioic acid
CID 106605240
2-[(3-bromo-4-chlorophenyl)sulfonylamino]pent-4-enoic acid
CID 106605598
(2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 106605293
(2S)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-4-methoxy-4-oxobutanoic acid
CID 61141773
3-bromo-4-chloro-N-propan-2-ylbenzenesulfonamide
CID 106545028
3-bromo-4-chloro-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 106546351
2-[(4-bromo-3-methylphenyl)sulfonylamino]-3-methoxypropanoic acid
CID 81078037
2-[(3-bromo-4-chlorophenyl)sulfonylamino]-N-(2-methoxyethyl)propanamide
CID 106612613
(2R)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104936115
(2S)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104935713
(2S)-4-methoxy-4-oxo-2-(1H-pyrazol-4-ylsulfonylamino)butanoic acid
CID 55136441

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid (CID 106605388) is (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NS(=O)(=O)c1ccc(Cl)c(Br)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is HPQDTCHFWCKWLK-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11BrClNO6S/c1-20-10(15)5-9(11(16)17)14-21(18,19)6-2-3-8(13)7(12)4-6/h2-4,9,14H,5H2,1H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 400.63 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 106605388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).