N-(2-chlorophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide

C25H23ClN2O2S — CID 18901944

IUPACN-(2-chlorophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
SMILESCCC(Sc1cccc(NC(=O)/C=C/c2ccccc2)c1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C25H23ClN2O2S/c1-2-23(25(30)28-22-14-7-6-13-21(22)26)31-20-12-8-11-19(17-20)27-24(29)16-15-18-9-4-3-5-10-18/h3-17,23H,2H2,1H3,(H,27,29)(H,28,30)/b16-15+
InChIKeyFIBGXKCWOZETQB-FOCLMDBBSA-N
MW450.99 g/mol
LogP6.50
Rot. Bonds8

About N-(2-chlorophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide

N-(2-chlorophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide (PubChem CID 18901944) has the molecular formula C25H23ClN2O2S and a molecular weight of 450.99 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
PubChem CID18901944
Molecular FormulaC25H23ClN2O2S
Molecular Weight450.99 g/mol
Exact Mass450.12
IUPAC NameN-(2-chlorophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
SMILESCCC(Sc1cccc(NC(=O)/C=C/c2ccccc2)c1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C25H23ClN2O2S/c1-2-23(25(30)28-22-14-7-6-13-21(22)26)31-20-12-8-11-19(17-20)27-24(29)16-15-18-9-4-3-5-10-18/h3-17,23H,2H2,1H3,(H,27,29)(H,28,30)/b16-15+
InChIKeyFIBGXKCWOZETQB-FOCLMDBBSA-N
XLogP6.50
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.99
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
CID 18901971
N-(4-acetamidophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
CID 18901998
2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-pyridin-2-ylbutanamide
CID 18912525
N-[(Z)-3-[3-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305745
N-[3-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide
CID 18903384
N-[(Z)-3-[3-[1-(2,3-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304888
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
CID 18899245
(E)-4-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896916
(E)-N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901879
N-(3-chloro-4-fluorophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 18901803
N-(3,5-dimethylphenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 18901816
2-(3-acetamidophenyl)sulfanyl-N-(2-methylphenyl)butanamide
CID 18901098

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide?
The IUPAC name of N-(2-chlorophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide (CID 18901944) is N-(2-chlorophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide is CCC(Sc1cccc(NC(=O)/C=C/c2ccccc2)c1)C(=O)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide?
The InChIKey is FIBGXKCWOZETQB-FOCLMDBBSA-N. The full InChI is InChI=1S/C25H23ClN2O2S/c1-2-23(25(30)28-22-14-7-6-13-21(22)26)31-20-12-8-11-19(17-20)27-24(29)16-15-18-9-4-3-5-10-18/h3-17,23H,2H2,1H3,(H,27,29)(H,28,30)/b16-15+.
What are the key properties of N-(2-chlorophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide?
N-(2-chlorophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide has a molecular weight of 450.99 g/mol, XLogP of 6.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide is sourced from PubChem (CID 18901944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).