N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide

C25H32N2O3S — CID 18907748

IUPACN-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
SMILESCCOc1ccccc1NC(=O)C(CC)Sc1cccc(NC(=O)C2CCCCC2)c1
InChIInChI=1S/C25H32N2O3S/c1-3-23(25(29)27-21-15-8-9-16-22(21)30-4-2)31-20-14-10-13-19(17-20)26-24(28)18-11-6-5-7-12-18/h8-10,13-18,23H,3-7,11-12H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyGOQHKGCOHRLJDN-UHFFFAOYSA-N
MW440.61 g/mol
LogP6.11
Rot. Bonds9

About N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide

N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide (PubChem CID 18907748) has the molecular formula C25H32N2O3S and a molecular weight of 440.61 g/mol. Its IUPAC name is N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
PubChem CID18907748
Molecular FormulaC25H32N2O3S
Molecular Weight440.61 g/mol
Exact Mass440.21
IUPAC NameN-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
SMILESCCOc1ccccc1NC(=O)C(CC)Sc1cccc(NC(=O)C2CCCCC2)c1
InChIInChI=1S/C25H32N2O3S/c1-3-23(25(29)27-21-15-8-9-16-22(21)30-4-2)31-20-14-10-13-19(17-20)26-24(28)18-11-6-5-7-12-18/h8-10,13-18,23H,3-7,11-12H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyGOQHKGCOHRLJDN-UHFFFAOYSA-N
XLogP6.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.61
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907742
N-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907743
N-(2-ethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19317021
N-[3-[1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907732
4-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylbutanoylamino]benzoic acid
CID 18907754
N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902852
N-[3-[1-(4-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901404
N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901408
N-[3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907589
N-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901392
N-[4-(2-ethoxyanilino)phenyl]cyclohexanecarboxamide
CID 112987589
methyl 2-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoate
CID 18907601

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide (CID 18907748) is N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide is CCOc1ccccc1NC(=O)C(CC)Sc1cccc(NC(=O)C2CCCCC2)c1.
What is the InChIKey of N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide?
The InChIKey is GOQHKGCOHRLJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3S/c1-3-23(25(29)27-21-15-8-9-16-22(21)30-4-2)31-20-14-10-13-19(17-20)26-24(28)18-11-6-5-7-12-18/h8-10,13-18,23H,3-7,11-12H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide?
N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide has a molecular weight of 440.61 g/mol, XLogP of 6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide is sourced from PubChem (CID 18907748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).