(E)-2-(benzenesulfonyl)-3-[1-(2-methoxyphenyl)pyrrol-2-yl]prop-2-enenitrile

C20H16N2O3S — CID 142674700

IUPAC(E)-2-(benzenesulfonyl)-3-[1-(2-methoxyphenyl)pyrrol-2-yl]prop-2-enenitrile
SMILESCOc1ccccc1-n1cccc1/C=C(\C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H16N2O3S/c1-25-20-12-6-5-11-19(20)22-13-7-8-16(22)14-18(15-21)26(23,24)17-9-3-2-4-10-17/h2-14H,1H3/b18-14+
InChIKeyTUEDQXQARWQXHA-NBVRZTHBSA-N
MW364.43 g/mol
LogP3.82
Rot. Bonds5

About (E)-2-(benzenesulfonyl)-3-[1-(2-methoxyphenyl)pyrrol-2-yl]prop-2-enenitrile

(E)-2-(benzenesulfonyl)-3-[1-(2-methoxyphenyl)pyrrol-2-yl]prop-2-enenitrile (PubChem CID 142674700) has the molecular formula C20H16N2O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-[1-(2-methoxyphenyl)pyrrol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-[1-(2-methoxyphenyl)pyrrol-2-yl]prop-2-enenitrile
PubChem CID142674700
Molecular FormulaC20H16N2O3S
Molecular Weight364.43 g/mol
Exact Mass364.09
IUPAC Name(E)-2-(benzenesulfonyl)-3-[1-(2-methoxyphenyl)pyrrol-2-yl]prop-2-enenitrile
SMILESCOc1ccccc1-n1cccc1/C=C(\C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H16N2O3S/c1-25-20-12-6-5-11-19(20)22-13-7-8-16(22)14-18(15-21)26(23,24)17-9-3-2-4-10-17/h2-14H,1H3/b18-14+
InChIKeyTUEDQXQARWQXHA-NBVRZTHBSA-N
XLogP3.82
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.82
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-[1-(2-methoxyphenyl)-2-methyl-5-propan-2-ylpyrrol-3-yl]prop-2-enenitrile
CID 142674907
(E)-2-(benzenesulfonyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile
CID 970119
2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 4175391
2-(benzenesulfonyl)-3-[2-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 4178374
(Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 733325
(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
(E)-2-(benzenesulfonyl)-3-[2,5-dimethyl-1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]prop-2-enenitrile
CID 142674873
2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enenitrile
CID 2956256
2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile
CID 5212336
2-(benzenesulfonyl)-3-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 4178369
[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenyl] furan-2-carboxylate
CID 17372950

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzenesulfonyl)-3-[1-(2-methoxyphenyl)pyrrol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-[1-(2-methoxyphenyl)pyrrol-2-yl]prop-2-enenitrile (CID 142674700) is (E)-2-(benzenesulfonyl)-3-[1-(2-methoxyphenyl)pyrrol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-[1-(2-methoxyphenyl)pyrrol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-[1-(2-methoxyphenyl)pyrrol-2-yl]prop-2-enenitrile is COc1ccccc1-n1cccc1/C=C(\C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-[1-(2-methoxyphenyl)pyrrol-2-yl]prop-2-enenitrile?
The InChIKey is TUEDQXQARWQXHA-NBVRZTHBSA-N. The full InChI is InChI=1S/C20H16N2O3S/c1-25-20-12-6-5-11-19(20)22-13-7-8-16(22)14-18(15-21)26(23,24)17-9-3-2-4-10-17/h2-14H,1H3/b18-14+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-[1-(2-methoxyphenyl)pyrrol-2-yl]prop-2-enenitrile?
(E)-2-(benzenesulfonyl)-3-[1-(2-methoxyphenyl)pyrrol-2-yl]prop-2-enenitrile has a molecular weight of 364.43 g/mol, XLogP of 3.82, 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-[1-(2-methoxyphenyl)pyrrol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 142674700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).