4-[methylsulfonyl(prop-2-enyl)amino]-N-(2-phenylsulfanylethyl)benzamide

C19H22N2O3S2 — CID 2969613

IUPAC4-[methylsulfonyl(prop-2-enyl)amino]-N-(2-phenylsulfanylethyl)benzamide
SMILESC=CCN(c1ccc(C(=O)NCCSc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C19H22N2O3S2/c1-3-14-21(26(2,23)24)17-11-9-16(10-12-17)19(22)20-13-15-25-18-7-5-4-6-8-18/h3-12H,1,13-15H2,2H3,(H,20,22)
InChIKeyGMHLIRFUGHKROV-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.16
Rot. Bonds9

About 4-[methylsulfonyl(prop-2-enyl)amino]-N-(2-phenylsulfanylethyl)benzamide

4-[methylsulfonyl(prop-2-enyl)amino]-N-(2-phenylsulfanylethyl)benzamide (PubChem CID 2969613) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 4-[methylsulfonyl(prop-2-enyl)amino]-N-(2-phenylsulfanylethyl)benzamide.

Molecular Properties

Compound Name4-[methylsulfonyl(prop-2-enyl)amino]-N-(2-phenylsulfanylethyl)benzamide
PubChem CID2969613
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Name4-[methylsulfonyl(prop-2-enyl)amino]-N-(2-phenylsulfanylethyl)benzamide
SMILESC=CCN(c1ccc(C(=O)NCCSc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C19H22N2O3S2/c1-3-14-21(26(2,23)24)17-11-9-16(10-12-17)19(22)20-13-15-25-18-7-5-4-6-8-18/h3-12H,1,13-15H2,2H3,(H,20,22)
InChIKeyGMHLIRFUGHKROV-UHFFFAOYSA-N
XLogP3.16
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[methylsulfonyl(prop-2-enyl)amino]-N-(2-phenylsulfanylethyl)benzamide?
The IUPAC name of 4-[methylsulfonyl(prop-2-enyl)amino]-N-(2-phenylsulfanylethyl)benzamide (CID 2969613) is 4-[methylsulfonyl(prop-2-enyl)amino]-N-(2-phenylsulfanylethyl)benzamide.
What is the SMILES notation for 4-[methylsulfonyl(prop-2-enyl)amino]-N-(2-phenylsulfanylethyl)benzamide?
The canonical SMILES for 4-[methylsulfonyl(prop-2-enyl)amino]-N-(2-phenylsulfanylethyl)benzamide is C=CCN(c1ccc(C(=O)NCCSc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of 4-[methylsulfonyl(prop-2-enyl)amino]-N-(2-phenylsulfanylethyl)benzamide?
The InChIKey is GMHLIRFUGHKROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-3-14-21(26(2,23)24)17-11-9-16(10-12-17)19(22)20-13-15-25-18-7-5-4-6-8-18/h3-12H,1,13-15H2,2H3,(H,20,22).
What are the key properties of 4-[methylsulfonyl(prop-2-enyl)amino]-N-(2-phenylsulfanylethyl)benzamide?
4-[methylsulfonyl(prop-2-enyl)amino]-N-(2-phenylsulfanylethyl)benzamide has a molecular weight of 390.53 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methylsulfonyl(prop-2-enyl)amino]-N-(2-phenylsulfanylethyl)benzamide is sourced from PubChem (CID 2969613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).