2-chloro-5-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid

C20H19ClN2O4S — CID 22777126

IUPAC2-chloro-5-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid
SMILESCC(Sc1ccc(NC(=O)C2CC2)cc1)C(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C20H19ClN2O4S/c1-11(18(24)23-14-6-9-17(21)16(10-14)20(26)27)28-15-7-4-13(5-8-15)22-19(25)12-2-3-12/h4-12H,2-3H2,1H3,(H,22,25)(H,23,24)(H,26,27)
InChIKeyJCNNSVPXVUKCFX-UHFFFAOYSA-N
MW418.90 g/mol
LogP4.51
Rot. Bonds7

About 2-chloro-5-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid

2-chloro-5-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid (PubChem CID 22777126) has the molecular formula C20H19ClN2O4S and a molecular weight of 418.90 g/mol. Its IUPAC name is 2-chloro-5-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid
PubChem CID22777126
Molecular FormulaC20H19ClN2O4S
Molecular Weight418.90 g/mol
Exact Mass418.08
IUPAC Name2-chloro-5-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid
SMILESCC(Sc1ccc(NC(=O)C2CC2)cc1)C(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C20H19ClN2O4S/c1-11(18(24)23-14-6-9-17(21)16(10-14)20(26)27)28-15-7-4-13(5-8-15)22-19(25)12-2-3-12/h4-12H,2-3H2,1H3,(H,22,25)(H,23,24)(H,26,27)
InChIKeyJCNNSVPXVUKCFX-UHFFFAOYSA-N
XLogP4.51
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(4-acetamidophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 19630335
5-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid
CID 22781481
2-chloro-5-[2-(4-methylphenyl)sulfanylpropanoylamino]benzoic acid
CID 23772380
4-chloro-3-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid
CID 23095483
N-[4-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 19630056
N-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 22777234
2-chloro-5-(cycloheptanecarbonylamino)benzoic acid
CID 62587194
2-chloro-5-(cyclooctanecarbonylamino)benzoic acid
CID 65019289
5-[2-(3-aminophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 18894218
3-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid
CID 18901275
N-(4-propan-2-ylsulfanylphenyl)cyclopropanecarboxamide
CID 110778678
N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901250

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid (CID 22777126) is 2-chloro-5-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid is CC(Sc1ccc(NC(=O)C2CC2)cc1)C(=O)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid?
The InChIKey is JCNNSVPXVUKCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4S/c1-11(18(24)23-14-6-9-17(21)16(10-14)20(26)27)28-15-7-4-13(5-8-15)22-19(25)12-2-3-12/h4-12H,2-3H2,1H3,(H,22,25)(H,23,24)(H,26,27).
What are the key properties of 2-chloro-5-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid?
2-chloro-5-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid has a molecular weight of 418.90 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid is sourced from PubChem (CID 22777126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).