4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-prop-2-enylbenzamide

C18H19ClN2O3S — CID 2262525

IUPAC4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H19ClN2O3S/c1-3-12-20-18(22)15-6-10-17(11-7-15)21(25(2,23)24)13-14-4-8-16(19)9-5-14/h3-11H,1,12-13H2,2H3,(H,20,22)
InChIKeyGSYGEDJUZOBTAO-UHFFFAOYSA-N
MW378.88 g/mol
LogP3.22
Rot. Bonds7

About 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-prop-2-enylbenzamide

4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-prop-2-enylbenzamide (PubChem CID 2262525) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-prop-2-enylbenzamide
PubChem CID2262525
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC Name4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H19ClN2O3S/c1-3-12-20-18(22)15-6-10-17(11-7-15)21(25(2,23)24)13-14-4-8-16(19)9-5-14/h3-11H,1,12-13H2,2H3,(H,20,22)
InChIKeyGSYGEDJUZOBTAO-UHFFFAOYSA-N
XLogP3.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-prop-2-enylbenzamide?
The IUPAC name of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-prop-2-enylbenzamide (CID 2262525) is 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-prop-2-enylbenzamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-prop-2-enylbenzamide?
The canonical SMILES for 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-prop-2-enylbenzamide?
The InChIKey is GSYGEDJUZOBTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c1-3-12-20-18(22)15-6-10-17(11-7-15)21(25(2,23)24)13-14-4-8-16(19)9-5-14/h3-11H,1,12-13H2,2H3,(H,20,22).
What are the key properties of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-prop-2-enylbenzamide?
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-prop-2-enylbenzamide has a molecular weight of 378.88 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-prop-2-enylbenzamide is sourced from PubChem (CID 2262525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).