4-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile

C22H18N2O4S — CID 52934704

IUPAC4-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile
SMILESCOc1ccc(S(=O)(=O)N2CCOc3ccc(-c4ccc(C#N)cc4)cc32)cc1
InChIInChI=1S/C22H18N2O4S/c1-27-19-7-9-20(10-8-19)29(25,26)24-12-13-28-22-11-6-18(14-21(22)24)17-4-2-16(15-23)3-5-17/h2-11,14H,12-13H2,1H3
InChIKeyUTIKXQPWYBJQOS-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.82
Rot. Bonds4

About 4-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile

4-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile (PubChem CID 52934704) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile
PubChem CID52934704
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name4-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile
SMILESCOc1ccc(S(=O)(=O)N2CCOc3ccc(-c4ccc(C#N)cc4)cc32)cc1
InChIInChI=1S/C22H18N2O4S/c1-27-19-7-9-20(10-8-19)29(25,26)24-12-13-28-22-11-6-18(14-21(22)24)17-4-2-16(15-23)3-5-17/h2-11,14H,12-13H2,1H3
InChIKeyUTIKXQPWYBJQOS-UHFFFAOYSA-N
XLogP3.82
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile
CID 87296110
5-[4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2-carbonitrile
CID 67172734
4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine
CID 145207689
4-(4-ethoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine
CID 110639260
4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996083
6-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile
CID 66562046
4-(4-methoxyphenyl)sulfonyl-5,7-dimethyl-2,3-dihydro-1,4-benzoxazine
CID 110720697
6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 167285770
6-methoxy-4-piperidin-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazine
CID 139004725
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-methoxy-2,3-dihydroindole
CID 56800307
4-[4-[(6-ethyl-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile
CID 52932829
5-[4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile
CID 66563397

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile?
The IUPAC name of 4-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile (CID 52934704) is 4-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile?
The canonical SMILES for 4-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile is COc1ccc(S(=O)(=O)N2CCOc3ccc(-c4ccc(C#N)cc4)cc32)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile?
The InChIKey is UTIKXQPWYBJQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-27-19-7-9-20(10-8-19)29(25,26)24-12-13-28-22-11-6-18(14-21(22)24)17-4-2-16(15-23)3-5-17/h2-11,14H,12-13H2,1H3.
What are the key properties of 4-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile?
4-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile has a molecular weight of 406.46 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile is sourced from PubChem (CID 52934704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).