2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile

C19H19NO3S — CID 5212336

IUPAC2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile
SMILESCCCCOc1ccccc1C=C(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H19NO3S/c1-2-3-13-23-19-12-8-7-9-16(19)14-18(15-20)24(21,22)17-10-5-4-6-11-17/h4-12,14H,2-3,13H2,1H3
InChIKeyXIAACVHTCHVDCF-UHFFFAOYSA-N
MW341.43 g/mol
LogP4.20
Rot. Bonds7

About 2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile

2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile (PubChem CID 5212336) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile
PubChem CID5212336
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile
SMILESCCCCOc1ccccc1C=C(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H19NO3S/c1-2-3-13-23-19-12-8-7-9-16(19)14-18(15-20)24(21,22)17-10-5-4-6-11-17/h4-12,14H,2-3,13H2,1H3
InChIKeyXIAACVHTCHVDCF-UHFFFAOYSA-N
XLogP4.20
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(4-chlorophenyl)sulfonyl-3-(2-ethoxyphenyl)prop-2-enenitrile
CID 733344
(E)-2-(benzenesulfonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile
CID 978051
2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile
CID 1186432
2-(benzenesulfonyl)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enenitrile
CID 4639608
(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-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 4162653
3-(2-butoxyphenyl)-2-cyano-N-propylprop-2-enamide
CID 3986173
ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
CID 4778537
2-(benzenesulfonyl)-3-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 4178368

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile (CID 5212336) is 2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile is CCCCOc1ccccc1C=C(C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile?
The InChIKey is XIAACVHTCHVDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-2-3-13-23-19-12-8-7-9-16(19)14-18(15-20)24(21,22)17-10-5-4-6-11-17/h4-12,14H,2-3,13H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile?
2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile has a molecular weight of 341.43 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 5212336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).