N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide

C22H24Cl2N2O2S — CID 18907569

IUPACN-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
SMILESCC(Sc1cccc(NC(=O)C2CCCCC2)c1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C22H24Cl2N2O2S/c1-14(21(27)26-20-12-16(23)10-11-19(20)24)29-18-9-5-8-17(13-18)25-22(28)15-6-3-2-4-7-15/h5,8-15H,2-4,6-7H2,1H3,(H,25,28)(H,26,27)
InChIKeyIUTPIYVEIVVADS-UHFFFAOYSA-N
MW451.42 g/mol
LogP6.63
Rot. Bonds6

About N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide

N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide (PubChem CID 18907569) has the molecular formula C22H24Cl2N2O2S and a molecular weight of 451.42 g/mol. Its IUPAC name is N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
PubChem CID18907569
Molecular FormulaC22H24Cl2N2O2S
Molecular Weight451.42 g/mol
Exact Mass450.09
IUPAC NameN-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
SMILESCC(Sc1cccc(NC(=O)C2CCCCC2)c1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C22H24Cl2N2O2S/c1-14(21(27)26-20-12-16(23)10-11-19(20)24)29-18-9-5-8-17(13-18)25-22(28)15-6-3-2-4-7-15/h5,8-15H,2-4,6-7H2,1H3,(H,25,28)(H,26,27)
InChIKeyIUTPIYVEIVVADS-UHFFFAOYSA-N
XLogP6.63
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.42
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907589
N-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907580
methyl 2-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoate
CID 18907601
4-chloro-3-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid
CID 23095483
N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908145
N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18906417
N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
CID 18904113
(2R)-N-(2,5-dichlorophenyl)-2-phenylsulfanylpropanamide
CID 2501549
N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906129
3-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid
CID 18901275
N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901250
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-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide (CID 18907569) is N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide is CC(Sc1cccc(NC(=O)C2CCCCC2)c1)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide?
The InChIKey is IUTPIYVEIVVADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O2S/c1-14(21(27)26-20-12-16(23)10-11-19(20)24)29-18-9-5-8-17(13-18)25-22(28)15-6-3-2-4-7-15/h5,8-15H,2-4,6-7H2,1H3,(H,25,28)(H,26,27).
What are the key properties of N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide?
N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide has a molecular weight of 451.42 g/mol, XLogP of 6.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide is sourced from PubChem (CID 18907569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).