3-chloro-N-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide

C25H25ClN2O2S — CID 22782877

IUPAC3-chloro-N-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
SMILESCCc1cccc(C)c1NC(=O)C(C)Sc1ccc(NC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H25ClN2O2S/c1-4-18-8-5-7-16(2)23(18)28-24(29)17(3)31-22-13-11-21(12-14-22)27-25(30)19-9-6-10-20(26)15-19/h5-15,17H,4H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyUHRAUXZALDPISG-UHFFFAOYSA-N
MW453.01 g/mol
LogP6.58
Rot. Bonds7

About 3-chloro-N-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide

3-chloro-N-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide (PubChem CID 22782877) has the molecular formula C25H25ClN2O2S and a molecular weight of 453.01 g/mol. Its IUPAC name is 3-chloro-N-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
PubChem CID22782877
Molecular FormulaC25H25ClN2O2S
Molecular Weight453.01 g/mol
Exact Mass452.13
IUPAC Name3-chloro-N-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
SMILESCCc1cccc(C)c1NC(=O)C(C)Sc1ccc(NC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H25ClN2O2S/c1-4-18-8-5-7-16(2)23(18)28-24(29)17(3)31-22-13-11-21(12-14-22)27-25(30)19-9-6-10-20(26)15-19/h5-15,17H,4H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyUHRAUXZALDPISG-UHFFFAOYSA-N
XLogP6.58
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.01
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,3,4,5-tetrachloro-6-[[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785444
3-chloro-N-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 23097832
3-[2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
CID 23096456
N-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide
CID 22780531
N-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide
CID 18903277
N-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 22780974
N-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 23095314
(Z)-4-[4-[(2R)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
CID 93267089
(Z)-4-[4-[(2S)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
CID 93267090
N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 23095316
2-(3-aminophenyl)sulfanyl-N-(2-ethyl-6-methylphenyl)propanamide
CID 18894207
3-chloro-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide
CID 21167207

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide?
The IUPAC name of 3-chloro-N-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide (CID 22782877) is 3-chloro-N-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide is CCc1cccc(C)c1NC(=O)C(C)Sc1ccc(NC(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 3-chloro-N-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide?
The InChIKey is UHRAUXZALDPISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O2S/c1-4-18-8-5-7-16(2)23(18)28-24(29)17(3)31-22-13-11-21(12-14-22)27-25(30)19-9-6-10-20(26)15-19/h5-15,17H,4H2,1-3H3,(H,27,30)(H,28,29).
What are the key properties of 3-chloro-N-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide?
3-chloro-N-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 453.01 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 22782877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).