(E)-2-(benzenesulfonyl)-3-[(3-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile

C25H23ClN2O2S2 — CID 46257518

IUPAC(E)-2-(benzenesulfonyl)-3-[(3-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile
SMILESCc1cc(C)c(N/C(SCc2cccc(Cl)c2)=C(/C#N)S(=O)(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C25H23ClN2O2S2/c1-17-12-18(2)24(19(3)13-17)28-25(31-16-20-8-7-9-21(26)14-20)23(15-27)32(29,30)22-10-5-4-6-11-22/h4-14,28H,16H2,1-3H3/b25-23+
InChIKeySVNSCTRYBKTONT-WJTDDFOZSA-N
MW483.06 g/mol
LogP6.78
Rot. Bonds7

About (E)-2-(benzenesulfonyl)-3-[(3-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile

(E)-2-(benzenesulfonyl)-3-[(3-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile (PubChem CID 46257518) has the molecular formula C25H23ClN2O2S2 and a molecular weight of 483.06 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-[(3-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-[(3-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile
PubChem CID46257518
Molecular FormulaC25H23ClN2O2S2
Molecular Weight483.06 g/mol
Exact Mass482.09
IUPAC Name(E)-2-(benzenesulfonyl)-3-[(3-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile
SMILESCc1cc(C)c(N/C(SCc2cccc(Cl)c2)=C(/C#N)S(=O)(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C25H23ClN2O2S2/c1-17-12-18(2)24(19(3)13-17)28-25(31-16-20-8-7-9-21(26)14-20)23(15-27)32(29,30)22-10-5-4-6-11-22/h4-14,28H,16H2,1-3H3/b25-23+
InChIKeySVNSCTRYBKTONT-WJTDDFOZSA-N
XLogP6.78
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.06
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(benzenesulfonyl)-3-(2,6-diethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile
CID 46257461
2-[(3-chlorophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 893713
[C-[(3-chlorophenyl)methylsulfanyl]carbonimidoyl] thiocyanate
CID 88831384
2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-(2,4,6-trimethylphenyl)propanamide
CID 3877256
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-(2,4,6-trimethylphenyl)acetamide
CID 126139467
1-chloro-3-[(2-methylphenyl)sulfanylmethyl]benzene
CID 4176752
N-[(3-chlorophenyl)methyl]-N-(2,4-dimethylphenyl)benzenesulfonamide
CID 3637157
(2S)-2-methyl-3-phenyl-N-(2,4,6-trimethylphenyl)propanamide
CID 793462
N-(3-chlorophenyl)-2,2-dimethyl-N'-(2,4,6-trimethylphenyl)propanediamide
CID 108968527
(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-N-(2,4,6-trimethylphenyl)propanamide
CID 41374212
2-(N-acetyl-3-chloroanilino)-N-(2,4,6-trimethylphenyl)acetamide
CID 113171389
2-[(3-chlorophenyl)methylsulfanyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide
CID 27042111

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzenesulfonyl)-3-[(3-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-[(3-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile (CID 46257518) is (E)-2-(benzenesulfonyl)-3-[(3-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-[(3-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-[(3-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile is Cc1cc(C)c(N/C(SCc2cccc(Cl)c2)=C(/C#N)S(=O)(=O)c2ccccc2)c(C)c1.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-[(3-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile?
The InChIKey is SVNSCTRYBKTONT-WJTDDFOZSA-N. The full InChI is InChI=1S/C25H23ClN2O2S2/c1-17-12-18(2)24(19(3)13-17)28-25(31-16-20-8-7-9-21(26)14-20)23(15-27)32(29,30)22-10-5-4-6-11-22/h4-14,28H,16H2,1-3H3/b25-23+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-[(3-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile?
(E)-2-(benzenesulfonyl)-3-[(3-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile has a molecular weight of 483.06 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenesulfonyl)-3-[(3-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile is sourced from PubChem (CID 46257518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).