3-(4-chlorophenyl)sulfonylbut-3-enylcarbamic acid

C11H12ClNO4S — CID 146198405

IUPAC3-(4-chlorophenyl)sulfonylbut-3-enylcarbamic acid
SMILESC=C(CCNC(=O)O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO4S/c1-8(6-7-13-11(14)15)18(16,17)10-4-2-9(12)3-5-10/h2-5,13H,1,6-7H2,(H,14,15)
InChIKeyJTILDCMSSYXFDZ-UHFFFAOYSA-N
MW289.74 g/mol
LogP2.29
Rot. Bonds5

About 3-(4-chlorophenyl)sulfonylbut-3-enylcarbamic acid

3-(4-chlorophenyl)sulfonylbut-3-enylcarbamic acid (PubChem CID 146198405) has the molecular formula C11H12ClNO4S and a molecular weight of 289.74 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonylbut-3-enylcarbamic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonylbut-3-enylcarbamic acid
PubChem CID146198405
Molecular FormulaC11H12ClNO4S
Molecular Weight289.74 g/mol
Exact Mass289.02
IUPAC Name3-(4-chlorophenyl)sulfonylbut-3-enylcarbamic acid
SMILESC=C(CCNC(=O)O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO4S/c1-8(6-7-13-11(14)15)18(16,17)10-4-2-9(12)3-5-10/h2-5,13H,1,6-7H2,(H,14,15)
InChIKeyJTILDCMSSYXFDZ-UHFFFAOYSA-N
XLogP2.29
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(4-chlorophenyl)sulfonylbut-3-enylcarbamic 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

2-(4-chlorophenyl)sulfonylethylcarbamic acid
CID 54308728
2-(4-chlorophenyl)ethylcarbamic acid
CID 57014413
2-[(4-chlorobenzoyl)amino]ethylcarbamic acid
CID 19741762
1-(4-chlorophenyl)sulfonylethanone
CID 117037069
1-[1-(4-chlorophenyl)ethenylsulfonyl]-4-methylbenzene
CID 138974047
[(E)-[amino-(4-chlorophenyl)sulfonylmethylidene]amino] 2-chloroacetate
CID 119028583
[4-(4-chlorophenyl)sulfonylphenyl]carbamic acid
CID 18450250
3-amino-N-[2-(4-chlorophenyl)sulfonylethyl]propanamide;hydrochloride
CID 119290585
3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid
CID 50890227
3-[(4-chlorophenyl)sulfonylamino]-N-ethylpropanamide
CID 17225661
N-[2-(benzenesulfonyl)ethyl]-2-(4-chlorophenyl)sulfonylacetamide
CID 2765509
4-amino-N-[2-(4-chlorophenyl)sulfonylethyl]butanamide
CID 119290606

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonylbut-3-enylcarbamic acid?
The IUPAC name of 3-(4-chlorophenyl)sulfonylbut-3-enylcarbamic acid (CID 146198405) is 3-(4-chlorophenyl)sulfonylbut-3-enylcarbamic acid.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonylbut-3-enylcarbamic acid?
The canonical SMILES for 3-(4-chlorophenyl)sulfonylbut-3-enylcarbamic acid is C=C(CCNC(=O)O)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfonylbut-3-enylcarbamic acid?
The InChIKey is JTILDCMSSYXFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4S/c1-8(6-7-13-11(14)15)18(16,17)10-4-2-9(12)3-5-10/h2-5,13H,1,6-7H2,(H,14,15).
What are the key properties of 3-(4-chlorophenyl)sulfonylbut-3-enylcarbamic acid?
3-(4-chlorophenyl)sulfonylbut-3-enylcarbamic acid has a molecular weight of 289.74 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfonylbut-3-enylcarbamic acid is sourced from PubChem (CID 146198405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).