2-[(4-methylsulfanylphenyl)sulfonylamino]-N-prop-2-enylbenzamide

C17H18N2O3S2 — CID 2231474

IUPAC2-[(4-methylsulfanylphenyl)sulfonylamino]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C17H18N2O3S2/c1-3-12-18-17(20)15-6-4-5-7-16(15)19-24(21,22)14-10-8-13(23-2)9-11-14/h3-11,19H,1,12H2,2H3,(H,18,20)
InChIKeySNIWMIDFDJUNLH-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.13
Rot. Bonds7

About 2-[(4-methylsulfanylphenyl)sulfonylamino]-N-prop-2-enylbenzamide

2-[(4-methylsulfanylphenyl)sulfonylamino]-N-prop-2-enylbenzamide (PubChem CID 2231474) has the molecular formula C17H18N2O3S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 2-[(4-methylsulfanylphenyl)sulfonylamino]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name2-[(4-methylsulfanylphenyl)sulfonylamino]-N-prop-2-enylbenzamide
PubChem CID2231474
Molecular FormulaC17H18N2O3S2
Molecular Weight362.48 g/mol
Exact Mass362.08
IUPAC Name2-[(4-methylsulfanylphenyl)sulfonylamino]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C17H18N2O3S2/c1-3-12-18-17(20)15-6-4-5-7-16(15)19-24(21,22)14-10-8-13(23-2)9-11-14/h3-11,19H,1,12H2,2H3,(H,18,20)
InChIKeySNIWMIDFDJUNLH-UHFFFAOYSA-N
XLogP3.13
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[(4-methylsulfanylphenyl)sulfonylamino]-N-prop-2-enylbenzamide?
The IUPAC name of 2-[(4-methylsulfanylphenyl)sulfonylamino]-N-prop-2-enylbenzamide (CID 2231474) is 2-[(4-methylsulfanylphenyl)sulfonylamino]-N-prop-2-enylbenzamide.
What is the SMILES notation for 2-[(4-methylsulfanylphenyl)sulfonylamino]-N-prop-2-enylbenzamide?
The canonical SMILES for 2-[(4-methylsulfanylphenyl)sulfonylamino]-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of 2-[(4-methylsulfanylphenyl)sulfonylamino]-N-prop-2-enylbenzamide?
The InChIKey is SNIWMIDFDJUNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S2/c1-3-12-18-17(20)15-6-4-5-7-16(15)19-24(21,22)14-10-8-13(23-2)9-11-14/h3-11,19H,1,12H2,2H3,(H,18,20).
What are the key properties of 2-[(4-methylsulfanylphenyl)sulfonylamino]-N-prop-2-enylbenzamide?
2-[(4-methylsulfanylphenyl)sulfonylamino]-N-prop-2-enylbenzamide has a molecular weight of 362.48 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfanylphenyl)sulfonylamino]-N-prop-2-enylbenzamide is sourced from PubChem (CID 2231474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).