2-methyl-N-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylphenyl]benzamide

C27H30N2O2S — CID 18906576

IUPAC2-methyl-N-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylphenyl]benzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccccc2C)c1)C(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C27H30N2O2S/c1-5-25(27(31)28-21-15-13-20(14-16-21)18(2)3)32-23-11-8-10-22(17-23)29-26(30)24-12-7-6-9-19(24)4/h6-18,25H,5H2,1-4H3,(H,28,31)(H,29,30)
InChIKeyBIMOTQMXEURZJR-UHFFFAOYSA-N
MW446.62 g/mol
LogP6.88
Rot. Bonds8

About 2-methyl-N-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylphenyl]benzamide

2-methyl-N-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylphenyl]benzamide (PubChem CID 18906576) has the molecular formula C27H30N2O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is 2-methyl-N-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylphenyl]benzamide
PubChem CID18906576
Molecular FormulaC27H30N2O2S
Molecular Weight446.62 g/mol
Exact Mass446.20
IUPAC Name2-methyl-N-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylphenyl]benzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccccc2C)c1)C(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C27H30N2O2S/c1-5-25(27(31)28-21-15-13-20(14-16-21)18(2)3)32-23-11-8-10-22(17-23)29-26(30)24-12-7-6-9-19(24)4/h6-18,25H,5H2,1-4H3,(H,28,31)(H,29,30)
InChIKeyBIMOTQMXEURZJR-UHFFFAOYSA-N
XLogP6.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18906570
N-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18906587
N-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908304
N-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18906565
2-[[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895694
N-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901392
4-oxo-4-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]butanoic acid
CID 18897156
N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19313257
2-[[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895710
2-[[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895732
N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18906551
2-[[3-[1-(3,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895703

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylphenyl]benzamide?
The IUPAC name of 2-methyl-N-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylphenyl]benzamide (CID 18906576) is 2-methyl-N-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for 2-methyl-N-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylphenyl]benzamide?
The canonical SMILES for 2-methyl-N-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylphenyl]benzamide is CCC(Sc1cccc(NC(=O)c2ccccc2C)c1)C(=O)Nc1ccc(C(C)C)cc1.
What is the InChIKey of 2-methyl-N-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylphenyl]benzamide?
The InChIKey is BIMOTQMXEURZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2S/c1-5-25(27(31)28-21-15-13-20(14-16-21)18(2)3)32-23-11-8-10-22(17-23)29-26(30)24-12-7-6-9-19(24)4/h6-18,25H,5H2,1-4H3,(H,28,31)(H,29,30).
What are the key properties of 2-methyl-N-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylphenyl]benzamide?
2-methyl-N-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 446.62 g/mol, XLogP of 6.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18906576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).