2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide

C24H23N3O4S2 — CID 23098069

IUPAC2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide
SMILESCC(Sc1ccc(NC(=O)/C=C/c2ccccc2)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C24H23N3O4S2/c1-17(24(29)27-20-10-14-22(15-11-20)33(25,30)31)32-21-12-8-19(9-13-21)26-23(28)16-7-18-5-3-2-4-6-18/h2-17H,1H3,(H,26,28)(H,27,29)(H2,25,30,31)/b16-7+
InChIKeyHCKLHFRNFLXBAD-FRKPEAEDSA-N
MW481.60 g/mol
LogP4.11
Rot. Bonds8

About 2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide

2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide (PubChem CID 23098069) has the molecular formula C24H23N3O4S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide
PubChem CID23098069
Molecular FormulaC24H23N3O4S2
Molecular Weight481.60 g/mol
Exact Mass481.11
IUPAC Name2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide
SMILESCC(Sc1ccc(NC(=O)/C=C/c2ccccc2)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C24H23N3O4S2/c1-17(24(29)27-20-10-14-22(15-11-20)33(25,30)31)32-21-12-8-19(9-13-21)26-23(28)16-7-18-5-3-2-4-6-18/h2-17H,1H3,(H,26,28)(H,27,29)(H2,25,30,31)/b16-7+
InChIKeyHCKLHFRNFLXBAD-FRKPEAEDSA-N
XLogP4.11
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dichlorophenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 23096785
N-(2-methylphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 22776696
(2R)-2-(4-fluorophenyl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 2639557
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 22778143
N-(4-bromophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 18901798
N-(2-ethoxyphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 22781995
N-(5-chloro-2-pyridinyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 22780809
N-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 22777234
N-[(Z)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 22188985
2-[3-(phenylcarbamothioylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 19316312
(2R)-2-(3,4-difluorophenyl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 7737171
(E)-N-[4-[[(2R)-butan-2-yl]sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 40597066

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of 2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide (CID 23098069) is 2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for 2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for 2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide is CC(Sc1ccc(NC(=O)/C=C/c2ccccc2)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is HCKLHFRNFLXBAD-FRKPEAEDSA-N. The full InChI is InChI=1S/C24H23N3O4S2/c1-17(24(29)27-20-10-14-22(15-11-20)33(25,30)31)32-21-12-8-19(9-13-21)26-23(28)16-7-18-5-3-2-4-6-18/h2-17H,1H3,(H,26,28)(H,27,29)(H2,25,30,31)/b16-7+.
What are the key properties of 2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide?
2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 481.60 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 23098069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).