2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]butanedioic acid

C12H12ClNO6S — CID 78907343

IUPAC2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]butanedioic acid
SMILESO=C(O)CC(NS(=O)(=O)/C=C/c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H12ClNO6S/c13-9-3-1-8(2-4-9)5-6-21(19,20)14-10(12(17)18)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,17,18)/b6-5+
InChIKeyMJMWEXWUYMRIGB-AATRIKPKSA-N
MW333.75 g/mol
LogP1.16
Rot. Bonds7

About 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]butanedioic acid

2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]butanedioic acid (PubChem CID 78907343) has the molecular formula C12H12ClNO6S and a molecular weight of 333.75 g/mol. Its IUPAC name is 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]butanedioic acid.

Molecular Properties

Compound Name2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]butanedioic acid
PubChem CID78907343
Molecular FormulaC12H12ClNO6S
Molecular Weight333.75 g/mol
Exact Mass333.01
IUPAC Name2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]butanedioic acid
SMILESO=C(O)CC(NS(=O)(=O)/C=C/c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H12ClNO6S/c13-9-3-1-8(2-4-9)5-6-21(19,20)14-10(12(17)18)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,17,18)/b6-5+
InChIKeyMJMWEXWUYMRIGB-AATRIKPKSA-N
XLogP1.16
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]-2-hydroxypropanoic acid
CID 104935897
3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]propanoic acid
CID 43237715
(Z)-2-(4-chlorophenyl)-N-pentan-3-ylethenesulfonamide
CID 99918665
(2S)-3-phenyl-2-(2-phenylethenylsulfonylamino)propanoic acid
CID 706131
(E)-2-(4-chlorophenyl)-N-(1-hydroxybutan-2-yl)ethenesulfonamide
CID 43501666
(E)-2-(4-chlorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]ethenesulfonamide
CID 104981974
5-amino-5-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoic acid
CID 43237908
(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]butanedioic acid
CID 154863455
2-[4-[2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]ethyl]phenyl]acetic acid
CID 12945837
N-[(4-chlorophenyl)methyl]-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 134016811
N'-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylacetohydrazide
CID 8500743
2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]-N-methylacetamide
CID 9302302

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]butanedioic acid?
The IUPAC name of 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]butanedioic acid (CID 78907343) is 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]butanedioic acid.
What is the SMILES notation for 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]butanedioic acid?
The canonical SMILES for 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]butanedioic acid is O=C(O)CC(NS(=O)(=O)/C=C/c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]butanedioic acid?
The InChIKey is MJMWEXWUYMRIGB-AATRIKPKSA-N. The full InChI is InChI=1S/C12H12ClNO6S/c13-9-3-1-8(2-4-9)5-6-21(19,20)14-10(12(17)18)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,17,18)/b6-5+.
What are the key properties of 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]butanedioic acid?
2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]butanedioic acid has a molecular weight of 333.75 g/mol, XLogP of 1.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]butanedioic acid is sourced from PubChem (CID 78907343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).