(2S)-4-amino-2-[(2-chloro-5-cyanophenyl)sulfonylamino]-4-oxobutanoic acid

C11H10ClN3O5S — CID 80696808

IUPAC(2S)-4-amino-2-[(2-chloro-5-cyanophenyl)sulfonylamino]-4-oxobutanoic acid
SMILESN#Cc1ccc(Cl)c(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)c1
InChIInChI=1S/C11H10ClN3O5S/c12-7-2-1-6(5-13)3-9(7)21(19,20)15-8(11(17)18)4-10(14)16/h1-3,8,15H,4H2,(H2,14,16)(H,17,18)/t8-/m0/s1
InChIKeyMURKMUAWRKWIGS-QMMMGPOBSA-N
MW331.74 g/mol
LogP-0.18
Rot. Bonds6

About (2S)-4-amino-2-[(2-chloro-5-cyanophenyl)sulfonylamino]-4-oxobutanoic acid

(2S)-4-amino-2-[(2-chloro-5-cyanophenyl)sulfonylamino]-4-oxobutanoic acid (PubChem CID 80696808) has the molecular formula C11H10ClN3O5S and a molecular weight of 331.74 g/mol. Its IUPAC name is (2S)-4-amino-2-[(2-chloro-5-cyanophenyl)sulfonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[(2-chloro-5-cyanophenyl)sulfonylamino]-4-oxobutanoic acid
PubChem CID80696808
Molecular FormulaC11H10ClN3O5S
Molecular Weight331.74 g/mol
Exact Mass331.00
IUPAC Name(2S)-4-amino-2-[(2-chloro-5-cyanophenyl)sulfonylamino]-4-oxobutanoic acid
SMILESN#Cc1ccc(Cl)c(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)c1
InChIInChI=1S/C11H10ClN3O5S/c12-7-2-1-6(5-13)3-9(7)21(19,20)15-8(11(17)18)4-10(14)16/h1-3,8,15H,4H2,(H2,14,16)(H,17,18)/t8-/m0/s1
InChIKeyMURKMUAWRKWIGS-QMMMGPOBSA-N
XLogP-0.18
TPSA150.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.74
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-4-amino-2-[(2-chloro-5-cyanophenyl)sulfonylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2R)-4-amino-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 104935145
(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-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-4-oxobutanoic acid
CID 103087667
2-chloro-5-cyano-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 80704766
2-chloro-5-cyano-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 104868959
N-(2-aminoethyl)-2-chloro-5-cyanobenzenesulfonamide
CID 80704011
4-amino-2-[(2-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107809371
2-chloro-5-cyano-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 104918937
2-chloro-5-cyano-N-(5-hydroxypentan-2-yl)benzenesulfonamide
CID 80704020
(2R)-2-[(5-cyano-2-methylphenyl)sulfonylamino]pentanoic acid
CID 104935465
2-chloro-5-cyano-N-(2-oxopropyl)benzenesulfonamide
CID 80704539

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[(2-chloro-5-cyanophenyl)sulfonylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[(2-chloro-5-cyanophenyl)sulfonylamino]-4-oxobutanoic acid (CID 80696808) is (2S)-4-amino-2-[(2-chloro-5-cyanophenyl)sulfonylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[(2-chloro-5-cyanophenyl)sulfonylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[(2-chloro-5-cyanophenyl)sulfonylamino]-4-oxobutanoic acid is N#Cc1ccc(Cl)c(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)c1.
What is the InChIKey of (2S)-4-amino-2-[(2-chloro-5-cyanophenyl)sulfonylamino]-4-oxobutanoic acid?
The InChIKey is MURKMUAWRKWIGS-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H10ClN3O5S/c12-7-2-1-6(5-13)3-9(7)21(19,20)15-8(11(17)18)4-10(14)16/h1-3,8,15H,4H2,(H2,14,16)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-4-amino-2-[(2-chloro-5-cyanophenyl)sulfonylamino]-4-oxobutanoic acid?
(2S)-4-amino-2-[(2-chloro-5-cyanophenyl)sulfonylamino]-4-oxobutanoic acid has a molecular weight of 331.74 g/mol, XLogP of -0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[(2-chloro-5-cyanophenyl)sulfonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 80696808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).