N-[[3-(butanoylamino)phenyl]methyl]-3-(prop-2-enylsulfamoyl)benzamide

C21H25N3O4S — CID 55844311

IUPACN-[[3-(butanoylamino)phenyl]methyl]-3-(prop-2-enylsulfamoyl)benzamide
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)NCc2cccc(NC(=O)CCC)c2)c1
InChIInChI=1S/C21H25N3O4S/c1-3-7-20(25)24-18-10-5-8-16(13-18)15-22-21(26)17-9-6-11-19(14-17)29(27,28)23-12-4-2/h4-6,8-11,13-14,23H,2-3,7,12,15H2,1H3,(H,22,26)(H,24,25)
InChIKeyVZTMSRNCEPQKAI-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.82
Rot. Bonds10

About N-[[3-(butanoylamino)phenyl]methyl]-3-(prop-2-enylsulfamoyl)benzamide

N-[[3-(butanoylamino)phenyl]methyl]-3-(prop-2-enylsulfamoyl)benzamide (PubChem CID 55844311) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[[3-(butanoylamino)phenyl]methyl]-3-(prop-2-enylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[[3-(butanoylamino)phenyl]methyl]-3-(prop-2-enylsulfamoyl)benzamide
PubChem CID55844311
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN-[[3-(butanoylamino)phenyl]methyl]-3-(prop-2-enylsulfamoyl)benzamide
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)NCc2cccc(NC(=O)CCC)c2)c1
InChIInChI=1S/C21H25N3O4S/c1-3-7-20(25)24-18-10-5-8-16(13-18)15-22-21(26)17-9-6-11-19(14-17)29(27,28)23-12-4-2/h4-6,8-11,13-14,23H,2-3,7,12,15H2,1H3,(H,22,26)(H,24,25)
InChIKeyVZTMSRNCEPQKAI-UHFFFAOYSA-N
XLogP2.82
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(butanoylamino)phenyl]methyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 55843814
N-[4-(4-chloroanilino)-4-oxobutyl]-3-(prop-2-enylsulfamoyl)benzamide
CID 55862592
N-(3-methylsulfonylphenyl)-3-(prop-2-enylsulfamoyl)benzamide
CID 9071953
3-(prop-2-enylsulfamoyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 55712157
N-benzyl-3-(propylsulfamoyl)benzamide
CID 9393602
N-[(2R)-pentan-2-yl]-3-(prop-2-enylsulfamoyl)benzamide
CID 30906636
N-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 33023181
N-tert-butyl-3-(prop-2-enylsulfamoyl)benzamide
CID 47127688
N,N-diethyl-3-(prop-2-enylsulfamoyl)benzamide
CID 51161787
N-(2-ethylphenyl)-3-(prop-2-enylsulfamoyl)benzamide
CID 31263349
2-benzoyl-N-[[3-(butanoylamino)phenyl]methyl]benzamide
CID 60515223
N-[[3-(butanoylamino)phenyl]methyl]-2-methylsulfonylbenzamide
CID 87001535

Frequently Asked Questions

What is the IUPAC name of N-[[3-(butanoylamino)phenyl]methyl]-3-(prop-2-enylsulfamoyl)benzamide?
The IUPAC name of N-[[3-(butanoylamino)phenyl]methyl]-3-(prop-2-enylsulfamoyl)benzamide (CID 55844311) is N-[[3-(butanoylamino)phenyl]methyl]-3-(prop-2-enylsulfamoyl)benzamide.
What is the SMILES notation for N-[[3-(butanoylamino)phenyl]methyl]-3-(prop-2-enylsulfamoyl)benzamide?
The canonical SMILES for N-[[3-(butanoylamino)phenyl]methyl]-3-(prop-2-enylsulfamoyl)benzamide is C=CCNS(=O)(=O)c1cccc(C(=O)NCc2cccc(NC(=O)CCC)c2)c1.
What is the InChIKey of N-[[3-(butanoylamino)phenyl]methyl]-3-(prop-2-enylsulfamoyl)benzamide?
The InChIKey is VZTMSRNCEPQKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-3-7-20(25)24-18-10-5-8-16(13-18)15-22-21(26)17-9-6-11-19(14-17)29(27,28)23-12-4-2/h4-6,8-11,13-14,23H,2-3,7,12,15H2,1H3,(H,22,26)(H,24,25).
What are the key properties of N-[[3-(butanoylamino)phenyl]methyl]-3-(prop-2-enylsulfamoyl)benzamide?
N-[[3-(butanoylamino)phenyl]methyl]-3-(prop-2-enylsulfamoyl)benzamide has a molecular weight of 415.52 g/mol, XLogP of 2.82, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(butanoylamino)phenyl]methyl]-3-(prop-2-enylsulfamoyl)benzamide is sourced from PubChem (CID 55844311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).