2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]benzamide

C23H29N3O3S — CID 18907475

IUPAC2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]benzamide
SMILESCCC(Sc1cccc(NC(=O)CC(C)(C)C)c1)C(=O)Nc1ccccc1C(N)=O
InChIInChI=1S/C23H29N3O3S/c1-5-19(22(29)26-18-12-7-6-11-17(18)21(24)28)30-16-10-8-9-15(13-16)25-20(27)14-23(2,3)4/h6-13,19H,5,14H2,1-4H3,(H2,24,28)(H,25,27)(H,26,29)
InChIKeyGABUTKNMKGGWDI-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.67
Rot. Bonds8

About 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]benzamide

2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]benzamide (PubChem CID 18907475) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]benzamide.

Molecular Properties

Compound Name2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]benzamide
PubChem CID18907475
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]benzamide
SMILESCCC(Sc1cccc(NC(=O)CC(C)(C)C)c1)C(=O)Nc1ccccc1C(N)=O
InChIInChI=1S/C23H29N3O3S/c1-5-19(22(29)26-18-12-7-6-11-17(18)21(24)28)30-16-10-8-9-15(13-16)25-20(27)14-23(2,3)4/h6-13,19H,5,14H2,1-4H3,(H2,24,28)(H,25,27)(H,26,29)
InChIKeyGABUTKNMKGGWDI-UHFFFAOYSA-N
XLogP4.67
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907450
N-[3-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907430
N-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907417
N-[3-[1-(2-carbamoylanilino)-1-oxobutan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908339
2-[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]benzamide
CID 18903443
N-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907461
2-methyl-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18906570
2-[3-(butanoylamino)phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 18901651
2-(3-acetamidophenyl)sulfanyl-N-(2-methylphenyl)butanamide
CID 18901098
2-[3-[(2-phenylacetyl)amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 18905971
3,3-dimethyl-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18907506
N-naphthalen-1-yl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906005

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]benzamide?
The IUPAC name of 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]benzamide (CID 18907475) is 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]benzamide.
What is the SMILES notation for 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]benzamide?
The canonical SMILES for 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]benzamide is CCC(Sc1cccc(NC(=O)CC(C)(C)C)c1)C(=O)Nc1ccccc1C(N)=O.
What is the InChIKey of 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]benzamide?
The InChIKey is GABUTKNMKGGWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-5-19(22(29)26-18-12-7-6-11-17(18)21(24)28)30-16-10-8-9-15(13-16)25-20(27)14-23(2,3)4/h6-13,19H,5,14H2,1-4H3,(H2,24,28)(H,25,27)(H,26,29).
What are the key properties of 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]benzamide?
2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]benzamide has a molecular weight of 427.57 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]benzamide is sourced from PubChem (CID 18907475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).