6-[[(E)-2-(2-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-hydroxyhexanamide

C22H25ClN2O3S — CID 25263928

IUPAC6-[[(E)-2-(2-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-hydroxyhexanamide
SMILESCSc1ccc(/C=C(/C(=O)NCCCCCC(=O)NO)c2ccccc2Cl)cc1
InChIInChI=1S/C22H25ClN2O3S/c1-29-17-12-10-16(11-13-17)15-19(18-7-4-5-8-20(18)23)22(27)24-14-6-2-3-9-21(26)25-28/h4-5,7-8,10-13,15,28H,2-3,6,9,14H2,1H3,(H,24,27)(H,25,26)/b19-15+
InChIKeyKDMAIKWJAWTIIF-XDJHFCHBSA-N
MW432.97 g/mol
LogP4.78
Rot. Bonds10

About 6-[[(E)-2-(2-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-hydroxyhexanamide

6-[[(E)-2-(2-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-hydroxyhexanamide (PubChem CID 25263928) has the molecular formula C22H25ClN2O3S and a molecular weight of 432.97 g/mol. Its IUPAC name is 6-[[(E)-2-(2-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-[[(E)-2-(2-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-hydroxyhexanamide
PubChem CID25263928
Molecular FormulaC22H25ClN2O3S
Molecular Weight432.97 g/mol
Exact Mass432.13
IUPAC Name6-[[(E)-2-(2-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-hydroxyhexanamide
SMILESCSc1ccc(/C=C(/C(=O)NCCCCCC(=O)NO)c2ccccc2Cl)cc1
InChIInChI=1S/C22H25ClN2O3S/c1-29-17-12-10-16(11-13-17)15-19(18-7-4-5-8-20(18)23)22(27)24-14-6-2-3-9-21(26)25-28/h4-5,7-8,10-13,15,28H,2-3,6,9,14H2,1H3,(H,24,27)(H,25,26)/b19-15+
InChIKeyKDMAIKWJAWTIIF-XDJHFCHBSA-N
XLogP4.78
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.97
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(E)-2-(2-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-hydroxyhexanamide?
The IUPAC name of 6-[[(E)-2-(2-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-hydroxyhexanamide (CID 25263928) is 6-[[(E)-2-(2-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-hydroxyhexanamide.
What is the SMILES notation for 6-[[(E)-2-(2-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-hydroxyhexanamide?
The canonical SMILES for 6-[[(E)-2-(2-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-hydroxyhexanamide is CSc1ccc(/C=C(/C(=O)NCCCCCC(=O)NO)c2ccccc2Cl)cc1.
What is the InChIKey of 6-[[(E)-2-(2-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-hydroxyhexanamide?
The InChIKey is KDMAIKWJAWTIIF-XDJHFCHBSA-N. The full InChI is InChI=1S/C22H25ClN2O3S/c1-29-17-12-10-16(11-13-17)15-19(18-7-4-5-8-20(18)23)22(27)24-14-6-2-3-9-21(26)25-28/h4-5,7-8,10-13,15,28H,2-3,6,9,14H2,1H3,(H,24,27)(H,25,26)/b19-15+.
What are the key properties of 6-[[(E)-2-(2-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-hydroxyhexanamide?
6-[[(E)-2-(2-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-hydroxyhexanamide has a molecular weight of 432.97 g/mol, XLogP of 4.78, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(E)-2-(2-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-hydroxyhexanamide is sourced from PubChem (CID 25263928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).