N-(4-acetamidophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide

C27H27N3O3S — CID 18901998

IUPACN-(4-acetamidophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
SMILESCCC(Sc1cccc(NC(=O)/C=C/c2ccccc2)c1)C(=O)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C27H27N3O3S/c1-3-25(27(33)30-22-15-13-21(14-16-22)28-19(2)31)34-24-11-7-10-23(18-24)29-26(32)17-12-20-8-5-4-6-9-20/h4-18,25H,3H2,1-2H3,(H,28,31)(H,29,32)(H,30,33)/b17-12+
InChIKeySYKLZENJXDEZAX-SFQUDFHCSA-N
MW473.60 g/mol
LogP5.81
Rot. Bonds9

About N-(4-acetamidophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide

N-(4-acetamidophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide (PubChem CID 18901998) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
PubChem CID18901998
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC NameN-(4-acetamidophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
SMILESCCC(Sc1cccc(NC(=O)/C=C/c2ccccc2)c1)C(=O)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C27H27N3O3S/c1-3-25(27(33)30-22-15-13-21(14-16-22)28-19(2)31)34-24-11-7-10-23(18-24)29-26(32)17-12-20-8-5-4-6-9-20/h4-18,25H,3H2,1-2H3,(H,28,31)(H,29,32)(H,30,33)/b17-12+
InChIKeySYKLZENJXDEZAX-SFQUDFHCSA-N
XLogP5.81
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chlorophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
CID 18901944
2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-pyridin-2-ylbutanamide
CID 18912525
(E)-4-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896870
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
CID 18901971
N-(4-bromophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 18901798
2-(3-acetamidophenyl)sulfanyl-N-(3,4-dichlorophenyl)butanamide
CID 18901090
(E)-N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18902061
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
CID 18899245
5-[2-[3-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid
CID 18896905
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
methyl 2-[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18909173

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide (CID 18901998) is N-(4-acetamidophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide is CCC(Sc1cccc(NC(=O)/C=C/c2ccccc2)c1)C(=O)Nc1ccc(NC(C)=O)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide?
The InChIKey is SYKLZENJXDEZAX-SFQUDFHCSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-3-25(27(33)30-22-15-13-21(14-16-22)28-19(2)31)34-24-11-7-10-23(18-24)29-26(32)17-12-20-8-5-4-6-9-20/h4-18,25H,3H2,1-2H3,(H,28,31)(H,29,32)(H,30,33)/b17-12+.
What are the key properties of N-(4-acetamidophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide?
N-(4-acetamidophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide has a molecular weight of 473.60 g/mol, XLogP of 5.81, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide is sourced from PubChem (CID 18901998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).