N-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide

C23H29ClN2O4S — CID 23096005

IUPACN-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
SMILESCOc1cc(OC)c(NC(=O)C(C)Sc2ccc(NC(=O)CC(C)(C)C)cc2)cc1Cl
InChIInChI=1S/C23H29ClN2O4S/c1-14(22(28)26-18-11-17(24)19(29-5)12-20(18)30-6)31-16-9-7-15(8-10-16)25-21(27)13-23(2,3)4/h7-12,14H,13H2,1-6H3,(H,25,27)(H,26,28)
InChIKeySOMOHRCUKIXXCW-UHFFFAOYSA-N
MW465.02 g/mol
LogP5.85
Rot. Bonds8

About N-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide

N-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide (PubChem CID 23096005) has the molecular formula C23H29ClN2O4S and a molecular weight of 465.02 g/mol. Its IUPAC name is N-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
PubChem CID23096005
Molecular FormulaC23H29ClN2O4S
Molecular Weight465.02 g/mol
Exact Mass464.15
IUPAC NameN-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
SMILESCOc1cc(OC)c(NC(=O)C(C)Sc2ccc(NC(=O)CC(C)(C)C)cc2)cc1Cl
InChIInChI=1S/C23H29ClN2O4S/c1-14(22(28)26-18-11-17(24)19(29-5)12-20(18)30-6)31-16-9-7-15(8-10-16)25-21(27)13-23(2,3)4/h7-12,14H,13H2,1-6H3,(H,25,27)(H,26,28)
InChIKeySOMOHRCUKIXXCW-UHFFFAOYSA-N
XLogP5.85
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.02
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 22786274
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide
CID 23100140
N-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 19631000
3,3-dimethyl-N-[4-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanylphenyl]butanamide
CID 22776030
(2S)-2-(4-acetamidophenyl)sulfanyl-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 8948763
N-[4-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 22780210
4-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786414
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 23914557
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 84919661
N-[(Z)-3-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187487
N-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 22776672
N-[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 23100138

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide (CID 23096005) is N-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide is COc1cc(OC)c(NC(=O)C(C)Sc2ccc(NC(=O)CC(C)(C)C)cc2)cc1Cl.
What is the InChIKey of N-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The InChIKey is SOMOHRCUKIXXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O4S/c1-14(22(28)26-18-11-17(24)19(29-5)12-20(18)30-6)31-16-9-7-15(8-10-16)25-21(27)13-23(2,3)4/h7-12,14H,13H2,1-6H3,(H,25,27)(H,26,28).
What are the key properties of N-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
N-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide has a molecular weight of 465.02 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 23096005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).