methyl 2-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoate

C24H28N2O4S — CID 18907601

IUPACmethyl 2-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)Sc1cccc(NC(=O)C2CCCCC2)c1
InChIInChI=1S/C24H28N2O4S/c1-16(22(27)26-21-14-7-6-13-20(21)24(29)30-2)31-19-12-8-11-18(15-19)25-23(28)17-9-4-3-5-10-17/h6-8,11-17H,3-5,9-10H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyXUXCERGAKRNOSC-UHFFFAOYSA-N
MW440.57 g/mol
LogP5.11
Rot. Bonds7

About methyl 2-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoate

methyl 2-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoate (PubChem CID 18907601) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is methyl 2-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoate
PubChem CID18907601
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Namemethyl 2-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)Sc1cccc(NC(=O)C2CCCCC2)c1
InChIInChI=1S/C24H28N2O4S/c1-16(22(27)26-21-14-7-6-13-20(21)24(29)30-2)31-19-12-8-11-18(15-19)25-23(28)17-9-4-3-5-10-17/h6-8,11-17H,3-5,9-10H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyXUXCERGAKRNOSC-UHFFFAOYSA-N
XLogP5.11
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907569
methyl 2-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18911759
2-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
CID 18907835
N-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901255
2,3,4,5-tetrachloro-6-[[3-[1-(2-methoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895877
N-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901270
methyl 2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18908843
N-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 19299111
methyl 2-[4-(cyclohexanecarbonylamino)anilino]benzoate
CID 112988416
3-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid
CID 18901275

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoate?
The IUPAC name of methyl 2-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoate (CID 18907601) is methyl 2-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoate.
What is the SMILES notation for methyl 2-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoate?
The canonical SMILES for methyl 2-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)C(C)Sc1cccc(NC(=O)C2CCCCC2)c1.
What is the InChIKey of methyl 2-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoate?
The InChIKey is XUXCERGAKRNOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-16(22(27)26-21-14-7-6-13-20(21)24(29)30-2)31-19-12-8-11-18(15-19)25-23(28)17-9-4-3-5-10-17/h6-8,11-17H,3-5,9-10H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of methyl 2-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoate?
methyl 2-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoate has a molecular weight of 440.57 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoate is sourced from PubChem (CID 18907601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).