3-(2,2-dimethylpropanoylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide

C23H31N3O4S — CID 30545357

IUPAC3-(2,2-dimethylpropanoylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide
SMILESCC(C)NS(=O)(=O)Cc1ccc(CNC(=O)c2cccc(NC(=O)C(C)(C)C)c2)cc1
InChIInChI=1S/C23H31N3O4S/c1-16(2)26-31(29,30)15-18-11-9-17(10-12-18)14-24-21(27)19-7-6-8-20(13-19)25-22(28)23(3,4)5/h6-13,16,26H,14-15H2,1-5H3,(H,24,27)(H,25,28)
InChIKeyUNFXCUJSYKGDGS-UHFFFAOYSA-N
MW445.59 g/mol
LogP3.43
Rot. Bonds8

About 3-(2,2-dimethylpropanoylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide

3-(2,2-dimethylpropanoylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide (PubChem CID 30545357) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide
PubChem CID30545357
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name3-(2,2-dimethylpropanoylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide
SMILESCC(C)NS(=O)(=O)Cc1ccc(CNC(=O)c2cccc(NC(=O)C(C)(C)C)c2)cc1
InChIInChI=1S/C23H31N3O4S/c1-16(2)26-31(29,30)15-18-11-9-17(10-12-18)14-24-21(27)19-7-6-8-20(13-19)25-22(28)23(3,4)5/h6-13,16,26H,14-15H2,1-5H3,(H,24,27)(H,25,28)
InChIKeyUNFXCUJSYKGDGS-UHFFFAOYSA-N
XLogP3.43
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,2-dimethylpropanoylamino)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]benzamide
CID 46582053
N-[(4-cyanophenyl)methyl]-3-(2,2-dimethylpropanoylamino)benzamide
CID 134035544
3-(2,2-dimethylpropanoylamino)-N-propan-2-ylbenzamide
CID 17197425
3-(2,2-dimethylpropanoylamino)-N-[(3-methoxyphenyl)methyl]benzamide
CID 134057132
3-(2,2-dimethylpropanoylamino)-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 25497310
N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-4-propan-2-ylsulfonylbenzamide
CID 55758428
5-bromo-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]furan-3-carboxamide
CID 39695571
N-[3-[[4-(methylsulfamoylmethyl)phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 55461069
3-(2,2-dimethylpropanoylamino)-N-prop-2-enylbenzamide
CID 134057626
N-[[4-(phenoxymethyl)phenyl]methyl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 39509628
4-[[[4-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122031179
tert-butyl N-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]carbamate
CID 7669388

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 3-(2,2-dimethylpropanoylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide (CID 30545357) is 3-(2,2-dimethylpropanoylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-(2,2-dimethylpropanoylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 3-(2,2-dimethylpropanoylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide is CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)c2cccc(NC(=O)C(C)(C)C)c2)cc1.
What is the InChIKey of 3-(2,2-dimethylpropanoylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide?
The InChIKey is UNFXCUJSYKGDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-16(2)26-31(29,30)15-18-11-9-17(10-12-18)14-24-21(27)19-7-6-8-20(13-19)25-22(28)23(3,4)5/h6-13,16,26H,14-15H2,1-5H3,(H,24,27)(H,25,28).
What are the key properties of 3-(2,2-dimethylpropanoylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide?
3-(2,2-dimethylpropanoylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide has a molecular weight of 445.59 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 30545357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).