2-[4-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonylmethyl]phenyl]acetonitrile

C18H18N2O3S — CID 166357431

IUPAC2-[4-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonylmethyl]phenyl]acetonitrile
SMILESCc1ccc2c(c1)N(S(=O)(=O)Cc1ccc(CC#N)cc1)CCO2
InChIInChI=1S/C18H18N2O3S/c1-14-2-7-18-17(12-14)20(10-11-23-18)24(21,22)13-16-5-3-15(4-6-16)8-9-19/h2-7,12H,8,10-11,13H2,1H3
InChIKeySJIGDZFFDRVLJL-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.79
Rot. Bonds4

About 2-[4-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonylmethyl]phenyl]acetonitrile

2-[4-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonylmethyl]phenyl]acetonitrile (PubChem CID 166357431) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[4-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonylmethyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonylmethyl]phenyl]acetonitrile
PubChem CID166357431
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name2-[4-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonylmethyl]phenyl]acetonitrile
SMILESCc1ccc2c(c1)N(S(=O)(=O)Cc1ccc(CC#N)cc1)CCO2
InChIInChI=1S/C18H18N2O3S/c1-14-2-7-18-17(12-14)20(10-11-23-18)24(21,22)13-16-5-3-15(4-6-16)8-9-19/h2-7,12H,8,10-11,13H2,1H3
InChIKeySJIGDZFFDRVLJL-UHFFFAOYSA-N
XLogP2.79
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonylmethyl]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonylmethyl]phenyl]acetonitrile (CID 166357431) is 2-[4-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonylmethyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonylmethyl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonylmethyl]phenyl]acetonitrile is Cc1ccc2c(c1)N(S(=O)(=O)Cc1ccc(CC#N)cc1)CCO2.
What is the InChIKey of 2-[4-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonylmethyl]phenyl]acetonitrile?
The InChIKey is SJIGDZFFDRVLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-14-2-7-18-17(12-14)20(10-11-23-18)24(21,22)13-16-5-3-15(4-6-16)8-9-19/h2-7,12H,8,10-11,13H2,1H3.
What are the key properties of 2-[4-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonylmethyl]phenyl]acetonitrile?
2-[4-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonylmethyl]phenyl]acetonitrile has a molecular weight of 342.42 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonylmethyl]phenyl]acetonitrile is sourced from PubChem (CID 166357431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).