N-(2-methylphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide

C25H24N2O2S — CID 22776696

IUPACN-(2-methylphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
SMILESCc1ccccc1NC(=O)C(C)Sc1ccc(NC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C25H24N2O2S/c1-18-8-6-7-11-23(18)27-25(29)19(2)30-22-15-13-21(14-16-22)26-24(28)17-12-20-9-4-3-5-10-20/h3-17,19H,1-2H3,(H,26,28)(H,27,29)/b17-12+
InChIKeyJWHPIFQRBZNDIT-SFQUDFHCSA-N
MW416.55 g/mol
LogP5.77
Rot. Bonds7

About N-(2-methylphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide

N-(2-methylphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide (PubChem CID 22776696) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
PubChem CID22776696
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC NameN-(2-methylphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
SMILESCc1ccccc1NC(=O)C(C)Sc1ccc(NC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C25H24N2O2S/c1-18-8-6-7-11-23(18)27-25(29)19(2)30-22-15-13-21(14-16-22)26-24(28)17-12-20-9-4-3-5-10-20/h3-17,19H,1-2H3,(H,26,28)(H,27,29)/b17-12+
InChIKeyJWHPIFQRBZNDIT-SFQUDFHCSA-N
XLogP5.77
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.77
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-(2-ethoxyphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 22781995
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 22778143
2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 23098069
N-(3,4-dichlorophenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 23096785
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 23100533
2-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785215
N-(5-chloro-2-pyridinyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 22780809
ethane;(E)-N-(2-methylphenyl)-3-phenylprop-2-enamide
CID 91574735
N-(4-bromophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 18901798
N-(3,5-dimethylphenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 18901816
4-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22785845
(Z)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 2179282

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide?
The IUPAC name of N-(2-methylphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide (CID 22776696) is N-(2-methylphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide.
What is the SMILES notation for N-(2-methylphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide?
The canonical SMILES for N-(2-methylphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide is Cc1ccccc1NC(=O)C(C)Sc1ccc(NC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of N-(2-methylphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide?
The InChIKey is JWHPIFQRBZNDIT-SFQUDFHCSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-18-8-6-7-11-23(18)27-25(29)19(2)30-22-15-13-21(14-16-22)26-24(28)17-12-20-9-4-3-5-10-20/h3-17,19H,1-2H3,(H,26,28)(H,27,29)/b17-12+.
What are the key properties of N-(2-methylphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide?
N-(2-methylphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide has a molecular weight of 416.55 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide is sourced from PubChem (CID 22776696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).