N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide

C21H22N2O3S — CID 18901250

IUPACN-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCC(=O)c1ccc(NC(=O)C(C)Sc2cccc(NC(=O)C3CC3)c2)cc1
InChIInChI=1S/C21H22N2O3S/c1-13(24)15-8-10-17(11-9-15)22-20(25)14(2)27-19-5-3-4-18(12-19)23-21(26)16-6-7-16/h3-5,8-12,14,16H,6-7H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyMHBFZZFJBNGTRY-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.36
Rot. Bonds7

About N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide

N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 18901250) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID18901250
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC NameN-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCC(=O)c1ccc(NC(=O)C(C)Sc2cccc(NC(=O)C3CC3)c2)cc1
InChIInChI=1S/C21H22N2O3S/c1-13(24)15-8-10-17(11-9-15)22-20(25)14(2)27-19-5-3-4-18(12-19)23-21(26)16-6-7-16/h3-5,8-12,14,16H,6-7H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyMHBFZZFJBNGTRY-UHFFFAOYSA-N
XLogP4.36
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid
CID 18901275
N-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901270
N-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907580
N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901288
4-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19317171
(2R)-N-(4-acetylphenyl)-2-phenylsulfanylpropanamide
CID 2501504
N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18904994
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 19317185
4-N-(4-acetylphenyl)-1-N-phenylcyclohexane-1,4-dicarboxamide
CID 109150327
N-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901392
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)propanamide
CID 19317124
N-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901255

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 18901250) is N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide is CC(=O)c1ccc(NC(=O)C(C)Sc2cccc(NC(=O)C3CC3)c2)cc1.
What is the InChIKey of N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is MHBFZZFJBNGTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-13(24)15-8-10-17(11-9-15)22-20(25)14(2)27-19-5-3-4-18(12-19)23-21(26)16-6-7-16/h3-5,8-12,14,16H,6-7H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 382.49 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 18901250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).