(2S)-4-amino-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-4-oxobutanoic acid

C10H9Cl2FN2O5S — CID 103087667

IUPAC(2S)-4-amino-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NS(=O)(=O)c1ccc(Cl)c(F)c1Cl)C(=O)O
InChIInChI=1S/C10H9Cl2FN2O5S/c11-4-1-2-6(8(12)9(4)13)21(19,20)15-5(10(17)18)3-7(14)16/h1-2,5,15H,3H2,(H2,14,16)(H,17,18)/t5-/m0/s1
InChIKeyVMSIRRCNRDBHPL-YFKPBYRVSA-N
MW359.16 g/mol
LogP0.74
Rot. Bonds6

About (2S)-4-amino-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-4-oxobutanoic acid

(2S)-4-amino-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-4-oxobutanoic acid (PubChem CID 103087667) has the molecular formula C10H9Cl2FN2O5S and a molecular weight of 359.16 g/mol. Its IUPAC name is (2S)-4-amino-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-4-oxobutanoic acid
PubChem CID103087667
Molecular FormulaC10H9Cl2FN2O5S
Molecular Weight359.16 g/mol
Exact Mass357.96
IUPAC Name(2S)-4-amino-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NS(=O)(=O)c1ccc(Cl)c(F)c1Cl)C(=O)O
InChIInChI=1S/C10H9Cl2FN2O5S/c11-4-1-2-6(8(12)9(4)13)21(19,20)15-5(10(17)18)3-7(14)16/h1-2,5,15H,3H2,(H2,14,16)(H,17,18)/t5-/m0/s1
InChIKeyVMSIRRCNRDBHPL-YFKPBYRVSA-N
XLogP0.74
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.16
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 103087572
2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]pent-4-ynoic acid
CID 103087832
(2R)-4-amino-2-[(2-chlorophenyl)sulfonylamino]-4-oxobutanoic acid
CID 28828867
4-amino-2-[(4-bromo-2-chlorophenyl)sulfonylamino]-4-oxobutanoic acid
CID 43084164
(2S)-4-amino-2-[(2-chloro-5-cyanophenyl)sulfonylamino]-4-oxobutanoic acid
CID 80696808
(2S)-4-amino-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 61141616
(2R)-4-amino-2-[(3-fluorophenyl)sulfonylamino]-4-oxobutanoic acid
CID 30052010
4-amino-2-[(3-chlorophenyl)sulfonylamino]-4-oxobutanoic acid
CID 43084159
(2S)-4-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-2-hydroxybutanoic acid
CID 103215117
3-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-N'-hydroxypentanimidamide
CID 103089471
(2R)-4-amino-4-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid
CID 104935181
N-[(2R)-1-aminopropan-2-yl]-2,4-dichloro-3-fluorobenzenesulfonamide;hydrochloride
CID 120712872

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-4-oxobutanoic acid (CID 103087667) is (2S)-4-amino-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-4-oxobutanoic acid is NC(=O)C[C@H](NS(=O)(=O)c1ccc(Cl)c(F)c1Cl)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-4-oxobutanoic acid?
The InChIKey is VMSIRRCNRDBHPL-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H9Cl2FN2O5S/c11-4-1-2-6(8(12)9(4)13)21(19,20)15-5(10(17)18)3-7(14)16/h1-2,5,15H,3H2,(H2,14,16)(H,17,18)/t5-/m0/s1.
What are the key properties of (2S)-4-amino-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-4-oxobutanoic acid?
(2S)-4-amino-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-4-oxobutanoic acid has a molecular weight of 359.16 g/mol, XLogP of 0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 103087667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).