4-chloro-3-[[2-(2-prop-2-enylsulfanylethylamino)acetyl]amino]benzoic acid

C14H17ClN2O3S — CID 106429885

IUPAC4-chloro-3-[[2-(2-prop-2-enylsulfanylethylamino)acetyl]amino]benzoic acid
SMILESC=CCSCCNCC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C14H17ClN2O3S/c1-2-6-21-7-5-16-9-13(18)17-12-8-10(14(19)20)3-4-11(12)15/h2-4,8,16H,1,5-7,9H2,(H,17,18)(H,19,20)
InChIKeyZQGKUMIZNCYMBD-UHFFFAOYSA-N
MW328.82 g/mol
LogP2.49
Rot. Bonds9

About 4-chloro-3-[[2-(2-prop-2-enylsulfanylethylamino)acetyl]amino]benzoic acid

4-chloro-3-[[2-(2-prop-2-enylsulfanylethylamino)acetyl]amino]benzoic acid (PubChem CID 106429885) has the molecular formula C14H17ClN2O3S and a molecular weight of 328.82 g/mol. Its IUPAC name is 4-chloro-3-[[2-(2-prop-2-enylsulfanylethylamino)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[2-(2-prop-2-enylsulfanylethylamino)acetyl]amino]benzoic acid
PubChem CID106429885
Molecular FormulaC14H17ClN2O3S
Molecular Weight328.82 g/mol
Exact Mass328.06
IUPAC Name4-chloro-3-[[2-(2-prop-2-enylsulfanylethylamino)acetyl]amino]benzoic acid
SMILESC=CCSCCNCC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C14H17ClN2O3S/c1-2-6-21-7-5-16-9-13(18)17-12-8-10(14(19)20)3-4-11(12)15/h2-4,8,16H,1,5-7,9H2,(H,17,18)(H,19,20)
InChIKeyZQGKUMIZNCYMBD-UHFFFAOYSA-N
XLogP2.49
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-[[2-(2-ethoxyethylamino)acetyl]amino]benzoic acid
CID 103230103
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CID 103235957
4-chloro-3-[[2-(4-methoxybutylamino)acetyl]amino]benzoic acid
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4-chloro-3-[[2-(hex-5-ynylamino)acetyl]amino]benzoic acid
CID 106215260
4-chloro-3-[[2-[(2-hydroxy-2-methylpropyl)amino]acetyl]amino]benzoic acid
CID 103253128
3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-4-chlorobenzoic acid
CID 114231235
3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid
CID 79256869
4-chloro-3-[[2-[(2-methyl-3-methylsulfanylpropyl)amino]acetyl]amino]benzoic acid
CID 103251048
3-[[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]acetyl]amino]-4-chlorobenzoic acid
CID 106178119
4-chloro-3-[[2-(thiophen-2-ylmethylamino)acetyl]amino]benzoic acid
CID 103237382
4-chloro-3-[[2-(pentan-3-ylamino)acetyl]amino]benzoic acid
CID 103231105
4-chloro-3-[[2-(4-methylphenyl)acetyl]amino]benzoic acid
CID 43235603

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[2-(2-prop-2-enylsulfanylethylamino)acetyl]amino]benzoic acid?
The IUPAC name of 4-chloro-3-[[2-(2-prop-2-enylsulfanylethylamino)acetyl]amino]benzoic acid (CID 106429885) is 4-chloro-3-[[2-(2-prop-2-enylsulfanylethylamino)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[2-(2-prop-2-enylsulfanylethylamino)acetyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[2-(2-prop-2-enylsulfanylethylamino)acetyl]amino]benzoic acid is C=CCSCCNCC(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[[2-(2-prop-2-enylsulfanylethylamino)acetyl]amino]benzoic acid?
The InChIKey is ZQGKUMIZNCYMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3S/c1-2-6-21-7-5-16-9-13(18)17-12-8-10(14(19)20)3-4-11(12)15/h2-4,8,16H,1,5-7,9H2,(H,17,18)(H,19,20).
What are the key properties of 4-chloro-3-[[2-(2-prop-2-enylsulfanylethylamino)acetyl]amino]benzoic acid?
4-chloro-3-[[2-(2-prop-2-enylsulfanylethylamino)acetyl]amino]benzoic acid has a molecular weight of 328.82 g/mol, XLogP of 2.49, 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-(2-prop-2-enylsulfanylethylamino)acetyl]amino]benzoic acid is sourced from PubChem (CID 106429885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).