(E)-2-(benzenesulfonyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile

C18H17NO4S — CID 970119

IUPAC(E)-2-(benzenesulfonyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)S(=O)(=O)c2ccccc2)c(OC)c1C
InChIInChI=1S/C18H17NO4S/c1-13-17(22-2)10-9-14(18(13)23-3)11-16(12-19)24(20,21)15-7-5-4-6-8-15/h4-11H,1-3H3/b16-11+
InChIKeySSFVNZAALWMBKR-LFIBNONCSA-N
MW343.40 g/mol
LogP3.35
Rot. Bonds5

About (E)-2-(benzenesulfonyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile

(E)-2-(benzenesulfonyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile (PubChem CID 970119) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile
PubChem CID970119
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name(E)-2-(benzenesulfonyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)S(=O)(=O)c2ccccc2)c(OC)c1C
InChIInChI=1S/C18H17NO4S/c1-13-17(22-2)10-9-14(18(13)23-3)11-16(12-19)24(20,21)15-7-5-4-6-8-15/h4-11H,1-3H3/b16-11+
InChIKeySSFVNZAALWMBKR-LFIBNONCSA-N
XLogP3.35
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.35
H-Bond Donors ≤ 50
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-propan-2-yloxyphenyl)prop-2-enenitrile
CID 978051
2-(benzenesulfonyl)-3-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 4178368
2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 4175391
2-(benzenesulfonyl)-3-quinolin-4-ylprop-2-enenitrile
CID 54401194
2-(benzenesulfonyl)-3-[2-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 4178374
(E)-2-(benzenesulfonyl)-3-[1-(2-methoxyphenyl)-2-methyl-5-propan-2-ylpyrrol-3-yl]prop-2-enenitrile
CID 142674907
2-(benzenesulfonyl)-3-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 4178369
2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enenitrile
CID 2956256
2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile
CID 5212336
(E)-2-(benzenesulfonyl)-3-[1-(2-methoxyphenyl)pyrrol-2-yl]prop-2-enenitrile
CID 142674700
2-(4-chlorophenyl)sulfonyl-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 3290672
(Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 733325

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzenesulfonyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile (CID 970119) is (E)-2-(benzenesulfonyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile is COc1ccc(/C=C(\C#N)S(=O)(=O)c2ccccc2)c(OC)c1C.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile?
The InChIKey is SSFVNZAALWMBKR-LFIBNONCSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-13-17(22-2)10-9-14(18(13)23-3)11-16(12-19)24(20,21)15-7-5-4-6-8-15/h4-11H,1-3H3/b16-11+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile?
(E)-2-(benzenesulfonyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile has a molecular weight of 343.40 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenesulfonyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 970119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).