N-(benzenesulfonyl)-N-[(2E)-5-methyl-1-oxo-3-phenylhexa-2,4-dien-2-yl]benzenesulfonamide

C25H23NO5S2 — CID 177451242

IUPACN-(benzenesulfonyl)-N-[(2E)-5-methyl-1-oxo-3-phenylhexa-2,4-dien-2-yl]benzenesulfonamide
SMILESCC(C)=C/C(=C(/C=O)N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23NO5S2/c1-20(2)18-24(21-12-6-3-7-13-21)25(19-27)26(32(28,29)22-14-8-4-9-15-22)33(30,31)23-16-10-5-11-17-23/h3-19H,1-2H3/b25-24+
InChIKeyCZLBPEYVPNWEQO-OCOZRVBESA-N
MW481.60 g/mol
LogP4.64
Rot. Bonds8

About N-(benzenesulfonyl)-N-[(2E)-5-methyl-1-oxo-3-phenylhexa-2,4-dien-2-yl]benzenesulfonamide

N-(benzenesulfonyl)-N-[(2E)-5-methyl-1-oxo-3-phenylhexa-2,4-dien-2-yl]benzenesulfonamide (PubChem CID 177451242) has the molecular formula C25H23NO5S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N-[(2E)-5-methyl-1-oxo-3-phenylhexa-2,4-dien-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-N-[(2E)-5-methyl-1-oxo-3-phenylhexa-2,4-dien-2-yl]benzenesulfonamide
PubChem CID177451242
Molecular FormulaC25H23NO5S2
Molecular Weight481.60 g/mol
Exact Mass481.10
IUPAC NameN-(benzenesulfonyl)-N-[(2E)-5-methyl-1-oxo-3-phenylhexa-2,4-dien-2-yl]benzenesulfonamide
SMILESCC(C)=C/C(=C(/C=O)N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23NO5S2/c1-20(2)18-24(21-12-6-3-7-13-21)25(19-27)26(32(28,29)22-14-8-4-9-15-22)33(30,31)23-16-10-5-11-17-23/h3-19H,1-2H3/b25-24+
InChIKeyCZLBPEYVPNWEQO-OCOZRVBESA-N
XLogP4.64
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-1,1,1-trifluoro-5-methyl-3-phenylhexa-2,4-dien-2-ol
CID 132542568
1-(benzenesulfonyl)-4-methyl-1-phenylpent-3-en-2-one
CID 13200845
3-methyl-N-(4-methylphenyl)sulfonyl-N-phenylbut-2-enamide
CID 19210572
N-[(Z)-1-[bis(benzenesulfonyl)amino]prop-1-enyl]-N,4-dimethylbenzenesulfonamide
CID 122208308
N-[benzenesulfonyl(methyl)amino]formamide
CID 175411358
N-[(E)-1-[bis(benzenesulfonyl)amino]-2-phenylethenyl]-N,4-dimethylbenzenesulfonamide
CID 122208299
N-(benzenesulfonyl)-N-[(E)-1-[benzyl(methylsulfonyl)amino]-2-phenylethenyl]benzenesulfonamide
CID 122208301
(E)-2-methyl-3-phenylbut-2-enal
CID 13359373
N-(benzenesulfonyl)-N-phenacylbenzenesulfonamide
CID 138760798
N-(benzenesulfonyl)-N-ethylacetamide
CID 138792566
(2E)-3,4,5,5-tetrachloro-2-phenylpenta-2,4-dienal
CID 12619839
(1-phenylethylideneamino) benzenesulfonate
CID 86155707

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-N-[(2E)-5-methyl-1-oxo-3-phenylhexa-2,4-dien-2-yl]benzenesulfonamide?
The IUPAC name of N-(benzenesulfonyl)-N-[(2E)-5-methyl-1-oxo-3-phenylhexa-2,4-dien-2-yl]benzenesulfonamide (CID 177451242) is N-(benzenesulfonyl)-N-[(2E)-5-methyl-1-oxo-3-phenylhexa-2,4-dien-2-yl]benzenesulfonamide.
What is the SMILES notation for N-(benzenesulfonyl)-N-[(2E)-5-methyl-1-oxo-3-phenylhexa-2,4-dien-2-yl]benzenesulfonamide?
The canonical SMILES for N-(benzenesulfonyl)-N-[(2E)-5-methyl-1-oxo-3-phenylhexa-2,4-dien-2-yl]benzenesulfonamide is CC(C)=C/C(=C(/C=O)N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of N-(benzenesulfonyl)-N-[(2E)-5-methyl-1-oxo-3-phenylhexa-2,4-dien-2-yl]benzenesulfonamide?
The InChIKey is CZLBPEYVPNWEQO-OCOZRVBESA-N. The full InChI is InChI=1S/C25H23NO5S2/c1-20(2)18-24(21-12-6-3-7-13-21)25(19-27)26(32(28,29)22-14-8-4-9-15-22)33(30,31)23-16-10-5-11-17-23/h3-19H,1-2H3/b25-24+.
What are the key properties of N-(benzenesulfonyl)-N-[(2E)-5-methyl-1-oxo-3-phenylhexa-2,4-dien-2-yl]benzenesulfonamide?
N-(benzenesulfonyl)-N-[(2E)-5-methyl-1-oxo-3-phenylhexa-2,4-dien-2-yl]benzenesulfonamide has a molecular weight of 481.60 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-N-[(2E)-5-methyl-1-oxo-3-phenylhexa-2,4-dien-2-yl]benzenesulfonamide is sourced from PubChem (CID 177451242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).