4-chloro-3-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid

C21H23ClN2O4S — CID 18903001

IUPAC4-chloro-3-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid
SMILESCCCCC(=O)Nc1cccc(SC(C)C(=O)Nc2cc(C(=O)O)ccc2Cl)c1
InChIInChI=1S/C21H23ClN2O4S/c1-3-4-8-19(25)23-15-6-5-7-16(12-15)29-13(2)20(26)24-18-11-14(21(27)28)9-10-17(18)22/h5-7,9-13H,3-4,8H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)
InChIKeyPYNAMOZORHGGPO-UHFFFAOYSA-N
MW434.95 g/mol
LogP5.29
Rot. Bonds9

About 4-chloro-3-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid

4-chloro-3-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid (PubChem CID 18903001) has the molecular formula C21H23ClN2O4S and a molecular weight of 434.95 g/mol. Its IUPAC name is 4-chloro-3-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid
PubChem CID18903001
Molecular FormulaC21H23ClN2O4S
Molecular Weight434.95 g/mol
Exact Mass434.11
IUPAC Name4-chloro-3-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid
SMILESCCCCC(=O)Nc1cccc(SC(C)C(=O)Nc2cc(C(=O)O)ccc2Cl)c1
InChIInChI=1S/C21H23ClN2O4S/c1-3-4-8-19(25)23-15-6-5-7-16(12-15)29-13(2)20(26)24-18-11-14(21(27)28)9-10-17(18)22/h5-7,9-13H,3-4,8H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)
InChIKeyPYNAMOZORHGGPO-UHFFFAOYSA-N
XLogP5.29
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.95
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-[2-[4-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid
CID 22776337
4-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897010
4-chloro-3-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
CID 18906025
N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903118
N-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903168
N-[3-[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]butanamide
CID 18901523
butyl 4-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoate
CID 18903015
N-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 18902989
3-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid
CID 19311410
N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 18912780
N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903175
N-[3-[1-(2,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903104

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid?
The IUPAC name of 4-chloro-3-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid (CID 18903001) is 4-chloro-3-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid is CCCCC(=O)Nc1cccc(SC(C)C(=O)Nc2cc(C(=O)O)ccc2Cl)c1.
What is the InChIKey of 4-chloro-3-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid?
The InChIKey is PYNAMOZORHGGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4S/c1-3-4-8-19(25)23-15-6-5-7-16(12-15)29-13(2)20(26)24-18-11-14(21(27)28)9-10-17(18)22/h5-7,9-13H,3-4,8H2,1-2H3,(H,23,25)(H,24,26)(H,27,28).
What are the key properties of 4-chloro-3-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid?
4-chloro-3-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid has a molecular weight of 434.95 g/mol, XLogP of 5.29, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid is sourced from PubChem (CID 18903001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).