(E)-2-(benzenesulfonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile

C18H17NO3S — CID 978051

IUPAC(E)-2-(benzenesulfonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile
SMILESCC(C)Oc1ccccc1/C=C(\C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H17NO3S/c1-14(2)22-18-11-7-6-8-15(18)12-17(13-19)23(20,21)16-9-4-3-5-10-16/h3-12,14H,1-2H3/b17-12+
InChIKeyBARHPRHTJJOLQE-SFQUDFHCSA-N
MW327.41 g/mol
LogP3.81
Rot. Bonds5

About (E)-2-(benzenesulfonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile

(E)-2-(benzenesulfonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile (PubChem CID 978051) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile
PubChem CID978051
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name(E)-2-(benzenesulfonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile
SMILESCC(C)Oc1ccccc1/C=C(\C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H17NO3S/c1-14(2)22-18-11-7-6-8-15(18)12-17(13-19)23(20,21)16-9-4-3-5-10-16/h3-12,14H,1-2H3/b17-12+
InChIKeyBARHPRHTJJOLQE-SFQUDFHCSA-N
XLogP3.81
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile
CID 5212336
2-(4-chlorophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile
CID 3448024
2-(benzenesulfonyl)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 5043605
2-(benzenesulfonyl)-3-[2-[(2-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 5043607
(E)-2-(benzenesulfonyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile
CID 970119
2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile
CID 1186432
(E)-2-(4-chlorophenyl)sulfonyl-3-(2-ethoxyphenyl)prop-2-enenitrile
CID 733344
(E)-2-(benzenesulfonyl)-3-[1-(2-methoxyphenyl)-2-methyl-5-propan-2-ylpyrrol-3-yl]prop-2-enenitrile
CID 142674907
(E)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
CID 2677654
(E)-2-(benzenesulfonyl)-3-[2-[(3-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 2208875
3-(2-methoxyphenyl)-2-methylsulfonylprop-2-enenitrile
CID 54000449
(E)-2-(benzenesulfonyl)-3-[2-methyl-5-propan-2-yl-1-(2-propan-2-ylphenyl)pyrrol-3-yl]prop-2-enenitrile
CID 142674784

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzenesulfonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile (CID 978051) is (E)-2-(benzenesulfonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile is CC(C)Oc1ccccc1/C=C(\C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile?
The InChIKey is BARHPRHTJJOLQE-SFQUDFHCSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-14(2)22-18-11-7-6-8-15(18)12-17(13-19)23(20,21)16-9-4-3-5-10-16/h3-12,14H,1-2H3/b17-12+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile?
(E)-2-(benzenesulfonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile has a molecular weight of 327.41 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenesulfonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 978051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).