4-[[benzenesulfonyl(prop-2-enyl)amino]methyl]-N-[(2R)-butan-2-yl]benzamide

C21H26N2O3S — CID 125043031

IUPAC4-[[benzenesulfonyl(prop-2-enyl)amino]methyl]-N-[(2R)-butan-2-yl]benzamide
SMILESC=CCN(Cc1ccc(C(=O)N[C@H](C)CC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H26N2O3S/c1-4-15-23(27(25,26)20-9-7-6-8-10-20)16-18-11-13-19(14-12-18)21(24)22-17(3)5-2/h4,6-14,17H,1,5,15-16H2,2-3H3,(H,22,24)/t17-/m1/s1
InChIKeyBAZIBJRTJCBYLE-QGZVFWFLSA-N
MW386.52 g/mol
LogP3.59
Rot. Bonds9

About 4-[[benzenesulfonyl(prop-2-enyl)amino]methyl]-N-[(2R)-butan-2-yl]benzamide

4-[[benzenesulfonyl(prop-2-enyl)amino]methyl]-N-[(2R)-butan-2-yl]benzamide (PubChem CID 125043031) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 4-[[benzenesulfonyl(prop-2-enyl)amino]methyl]-N-[(2R)-butan-2-yl]benzamide.

Molecular Properties

Compound Name4-[[benzenesulfonyl(prop-2-enyl)amino]methyl]-N-[(2R)-butan-2-yl]benzamide
PubChem CID125043031
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name4-[[benzenesulfonyl(prop-2-enyl)amino]methyl]-N-[(2R)-butan-2-yl]benzamide
SMILESC=CCN(Cc1ccc(C(=O)N[C@H](C)CC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H26N2O3S/c1-4-15-23(27(25,26)20-9-7-6-8-10-20)16-18-11-13-19(14-12-18)21(24)22-17(3)5-2/h4,6-14,17H,1,5,15-16H2,2-3H3,(H,22,24)/t17-/m1/s1
InChIKeyBAZIBJRTJCBYLE-QGZVFWFLSA-N
XLogP3.59
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[benzenesulfonyl(methyl)amino]-N-[(2S)-butan-2-yl]benzamide
CID 762069
N-[4-[benzyl(prop-2-enyl)sulfamoyl]phenyl]acetamide
CID 7919284
4-[4-[[benzenesulfonyl(2-methylpropyl)amino]methyl]phenyl]benzoic acid
CID 157022700
N-[[4-(2-methyl-2,3-dihydroindole-1-carbonyl)phenyl]methyl]-N-prop-2-enylbenzenesulfonamide
CID 132673892
4-(aminomethyl)-N-[(2R)-butan-2-yl]benzamide
CID 30046782
4-[bis(prop-2-enyl)sulfamoyl]benzoic acid
CID 2049576
4-N-benzyl-1-N-butan-2-yl-4-N-phenylbenzene-1,4-dicarboxamide
CID 109044170
N-benzyl-4-ethoxy-N-prop-2-enylbenzenesulfonamide
CID 112788087
N-benzyl-4-fluoro-N-prop-2-enylbenzenesulfonamide
CID 112788088
2-[[4-[prop-2-enyl(propyl)sulfamoyl]benzoyl]amino]benzoic acid
CID 142963917
4-[benzenesulfonyl(methyl)amino]-N-[(2R)-pentan-2-yl]benzamide
CID 1296697
N-butan-2-yl-4-(sulfanylmethyl)benzamide;formamide
CID 156809670

Frequently Asked Questions

What is the IUPAC name of 4-[[benzenesulfonyl(prop-2-enyl)amino]methyl]-N-[(2R)-butan-2-yl]benzamide?
The IUPAC name of 4-[[benzenesulfonyl(prop-2-enyl)amino]methyl]-N-[(2R)-butan-2-yl]benzamide (CID 125043031) is 4-[[benzenesulfonyl(prop-2-enyl)amino]methyl]-N-[(2R)-butan-2-yl]benzamide.
What is the SMILES notation for 4-[[benzenesulfonyl(prop-2-enyl)amino]methyl]-N-[(2R)-butan-2-yl]benzamide?
The canonical SMILES for 4-[[benzenesulfonyl(prop-2-enyl)amino]methyl]-N-[(2R)-butan-2-yl]benzamide is C=CCN(Cc1ccc(C(=O)N[C@H](C)CC)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[[benzenesulfonyl(prop-2-enyl)amino]methyl]-N-[(2R)-butan-2-yl]benzamide?
The InChIKey is BAZIBJRTJCBYLE-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-4-15-23(27(25,26)20-9-7-6-8-10-20)16-18-11-13-19(14-12-18)21(24)22-17(3)5-2/h4,6-14,17H,1,5,15-16H2,2-3H3,(H,22,24)/t17-/m1/s1.
What are the key properties of 4-[[benzenesulfonyl(prop-2-enyl)amino]methyl]-N-[(2R)-butan-2-yl]benzamide?
4-[[benzenesulfonyl(prop-2-enyl)amino]methyl]-N-[(2R)-butan-2-yl]benzamide has a molecular weight of 386.52 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzenesulfonyl(prop-2-enyl)amino]methyl]-N-[(2R)-butan-2-yl]benzamide is sourced from PubChem (CID 125043031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).