3-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid

C20H20N2O4S — CID 18901275

IUPAC3-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid
SMILESCC(Sc1cccc(NC(=O)C2CC2)c1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C20H20N2O4S/c1-12(18(23)21-15-5-2-4-14(10-15)20(25)26)27-17-7-3-6-16(11-17)22-19(24)13-8-9-13/h2-7,10-13H,8-9H2,1H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyFXZNKYVLNOXPHL-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.85
Rot. Bonds7

About 3-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid

3-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid (PubChem CID 18901275) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 3-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid
PubChem CID18901275
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name3-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid
SMILESCC(Sc1cccc(NC(=O)C2CC2)c1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C20H20N2O4S/c1-12(18(23)21-15-5-2-4-14(10-15)20(25)26)27-17-7-3-6-16(11-17)22-19(24)13-8-9-13/h2-7,10-13H,8-9H2,1H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyFXZNKYVLNOXPHL-UHFFFAOYSA-N
XLogP3.85
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901250
N-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901270
N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901288
N-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907580
N-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901255
2-phenylsulfanyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 86928580
N-[3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907589
2-chloro-5-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid
CID 22777126
4-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylbutanoylamino]benzoic acid
CID 18907754
N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907569
methyl 2-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoate
CID 18907601
methyl 2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18908843

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid?
The IUPAC name of 3-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid (CID 18901275) is 3-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid.
What is the SMILES notation for 3-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid?
The canonical SMILES for 3-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid is CC(Sc1cccc(NC(=O)C2CC2)c1)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid?
The InChIKey is FXZNKYVLNOXPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-12(18(23)21-15-5-2-4-14(10-15)20(25)26)27-17-7-3-6-16(11-17)22-19(24)13-8-9-13/h2-7,10-13H,8-9H2,1H3,(H,21,23)(H,22,24)(H,25,26).
What are the key properties of 3-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid?
3-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid has a molecular weight of 384.46 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid is sourced from PubChem (CID 18901275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).