(E)-4-[2-chloro-5-(methanesulfonamido)anilino]-4-oxobut-2-enoic acid

C11H11ClN2O5S — CID 60942059

IUPAC(E)-4-[2-chloro-5-(methanesulfonamido)anilino]-4-oxobut-2-enoic acid
SMILESCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)/C=C/C(=O)O)c1
InChIInChI=1S/C11H11ClN2O5S/c1-20(18,19)14-7-2-3-8(12)9(6-7)13-10(15)4-5-11(16)17/h2-6,14H,1H3,(H,13,15)(H,16,17)/b5-4+
InChIKeyMWMRWJMLJNDPDJ-SNAWJCMRSA-N
MW318.74 g/mol
LogP1.29
Rot. Bonds5

About (E)-4-[2-chloro-5-(methanesulfonamido)anilino]-4-oxobut-2-enoic acid

(E)-4-[2-chloro-5-(methanesulfonamido)anilino]-4-oxobut-2-enoic acid (PubChem CID 60942059) has the molecular formula C11H11ClN2O5S and a molecular weight of 318.74 g/mol. Its IUPAC name is (E)-4-[2-chloro-5-(methanesulfonamido)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-chloro-5-(methanesulfonamido)anilino]-4-oxobut-2-enoic acid
PubChem CID60942059
Molecular FormulaC11H11ClN2O5S
Molecular Weight318.74 g/mol
Exact Mass318.01
IUPAC Name(E)-4-[2-chloro-5-(methanesulfonamido)anilino]-4-oxobut-2-enoic acid
SMILESCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)/C=C/C(=O)O)c1
InChIInChI=1S/C11H11ClN2O5S/c1-20(18,19)14-7-2-3-8(12)9(6-7)13-10(15)4-5-11(16)17/h2-6,14H,1H3,(H,13,15)(H,16,17)/b5-4+
InChIKeyMWMRWJMLJNDPDJ-SNAWJCMRSA-N
XLogP1.29
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.74
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[2-chloro-5-(methanesulfonamido)anilino]-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-(butanoylamino)-2-chloroanilino]-4-oxobut-2-enoic acid
CID 53407462
(2R)-2-amino-N-[2-chloro-5-(methanesulfonamido)phenyl]propanamide
CID 54995930
2-[[2-chloro-5-(methanesulfonamido)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60942174
N-[2-chloro-5-(methanesulfonamido)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949812
(E)-4-[2-chloro-5-(dimethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 60940815
4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoic acid
CID 2895876
(Z)-4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoic acid
CID 2278101
(E)-N-(2-chlorophenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 55511273
N-[2-chloro-5-(methanesulfonamido)phenyl]-2-propan-2-yloxyacetamide
CID 115949813
N-[2-chloro-5-(methanesulfonamido)phenyl]-2-(prop-2-ynylamino)acetamide
CID 79287733
1-(aminomethyl)-N-[2-chloro-5-(methanesulfonamido)phenyl]cyclopropane-1-carboxamide
CID 115452464
(E)-N-(2,4-dichlorophenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 31244745

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-chloro-5-(methanesulfonamido)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-chloro-5-(methanesulfonamido)anilino]-4-oxobut-2-enoic acid (CID 60942059) is (E)-4-[2-chloro-5-(methanesulfonamido)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-chloro-5-(methanesulfonamido)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-chloro-5-(methanesulfonamido)anilino]-4-oxobut-2-enoic acid is CS(=O)(=O)Nc1ccc(Cl)c(NC(=O)/C=C/C(=O)O)c1.
What is the InChIKey of (E)-4-[2-chloro-5-(methanesulfonamido)anilino]-4-oxobut-2-enoic acid?
The InChIKey is MWMRWJMLJNDPDJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H11ClN2O5S/c1-20(18,19)14-7-2-3-8(12)9(6-7)13-10(15)4-5-11(16)17/h2-6,14H,1H3,(H,13,15)(H,16,17)/b5-4+.
What are the key properties of (E)-4-[2-chloro-5-(methanesulfonamido)anilino]-4-oxobut-2-enoic acid?
(E)-4-[2-chloro-5-(methanesulfonamido)anilino]-4-oxobut-2-enoic acid has a molecular weight of 318.74 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-chloro-5-(methanesulfonamido)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 60942059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).