3-(2,2-dimethylpropanoylamino)-N-[4-(4-nitrophenyl)sulfanylphenyl]benzamide

C24H23N3O4S — CID 1369130

IUPAC3-(2,2-dimethylpropanoylamino)-N-[4-(4-nitrophenyl)sulfanylphenyl]benzamide
SMILESCC(C)(C)C(=O)Nc1cccc(C(=O)Nc2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c1
InChIInChI=1S/C24H23N3O4S/c1-24(2,3)23(29)26-18-6-4-5-16(15-18)22(28)25-17-7-11-20(12-8-17)32-21-13-9-19(10-14-21)27(30)31/h4-15H,1-3H3,(H,25,28)(H,26,29)
InChIKeyLCAZCXNTBGEWDK-UHFFFAOYSA-N
MW449.53 g/mol
LogP5.98
Rot. Bonds6

About 3-(2,2-dimethylpropanoylamino)-N-[4-(4-nitrophenyl)sulfanylphenyl]benzamide

3-(2,2-dimethylpropanoylamino)-N-[4-(4-nitrophenyl)sulfanylphenyl]benzamide (PubChem CID 1369130) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoylamino)-N-[4-(4-nitrophenyl)sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoylamino)-N-[4-(4-nitrophenyl)sulfanylphenyl]benzamide
PubChem CID1369130
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name3-(2,2-dimethylpropanoylamino)-N-[4-(4-nitrophenyl)sulfanylphenyl]benzamide
SMILESCC(C)(C)C(=O)Nc1cccc(C(=O)Nc2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c1
InChIInChI=1S/C24H23N3O4S/c1-24(2,3)23(29)26-18-6-4-5-16(15-18)22(28)25-17-7-11-20(12-8-17)32-21-13-9-19(10-14-21)27(30)31/h4-15H,1-3H3,(H,25,28)(H,26,29)
InChIKeyLCAZCXNTBGEWDK-UHFFFAOYSA-N
XLogP5.98
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-acetamido-N-(4-nitrophenyl)benzamide
CID 127116027
4-(2,2-dimethylpropanoylamino)-N-(4-nitrophenyl)benzamide
CID 2866891
3-(2,2-dimethylpropanoylamino)-N-(4-hydroxyphenyl)benzamide
CID 789614
N-(4-carbamoylphenyl)-3-(2,2-dimethylpropanoylamino)benzamide
CID 29404148
N-(4-bromophenyl)-3-(2,2-dimethylpropanoylamino)benzamide
CID 1368374
N-(4-fluorophenyl)-3-[(4-nitrobenzoyl)amino]benzamide
CID 26158826
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456
ethane;4-nitro-N-(4-pyridin-4-ylsulfanylphenyl)benzamide
CID 143657426
3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]benzamide
CID 17297099
3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]-N-methylbenzamide
CID 134050295
3-(2,2-dimethylpropanoylamino)-N-(4-ethylsulfonylphenyl)benzamide
CID 35781376
N-[3-(tert-butylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 28639375

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoylamino)-N-[4-(4-nitrophenyl)sulfanylphenyl]benzamide?
The IUPAC name of 3-(2,2-dimethylpropanoylamino)-N-[4-(4-nitrophenyl)sulfanylphenyl]benzamide (CID 1369130) is 3-(2,2-dimethylpropanoylamino)-N-[4-(4-nitrophenyl)sulfanylphenyl]benzamide.
What is the SMILES notation for 3-(2,2-dimethylpropanoylamino)-N-[4-(4-nitrophenyl)sulfanylphenyl]benzamide?
The canonical SMILES for 3-(2,2-dimethylpropanoylamino)-N-[4-(4-nitrophenyl)sulfanylphenyl]benzamide is CC(C)(C)C(=O)Nc1cccc(C(=O)Nc2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c1.
What is the InChIKey of 3-(2,2-dimethylpropanoylamino)-N-[4-(4-nitrophenyl)sulfanylphenyl]benzamide?
The InChIKey is LCAZCXNTBGEWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-24(2,3)23(29)26-18-6-4-5-16(15-18)22(28)25-17-7-11-20(12-8-17)32-21-13-9-19(10-14-21)27(30)31/h4-15H,1-3H3,(H,25,28)(H,26,29).
What are the key properties of 3-(2,2-dimethylpropanoylamino)-N-[4-(4-nitrophenyl)sulfanylphenyl]benzamide?
3-(2,2-dimethylpropanoylamino)-N-[4-(4-nitrophenyl)sulfanylphenyl]benzamide has a molecular weight of 449.53 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoylamino)-N-[4-(4-nitrophenyl)sulfanylphenyl]benzamide is sourced from PubChem (CID 1369130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).