4-[4-(4-methylphenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile

C21H17N3O3S — CID 175996016

IUPAC4-[4-(4-methylphenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
SMILESCc1ccc(S(=O)(=O)N2CCOc3c(-c4ccc(C#N)cc4)cncc32)cc1
InChIInChI=1S/C21H17N3O3S/c1-15-2-8-18(9-3-15)28(25,26)24-10-11-27-21-19(13-23-14-20(21)24)17-6-4-16(12-22)5-7-17/h2-9,13-14H,10-11H2,1H3
InChIKeyKVQPLSHKDHFQMB-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.52
Rot. Bonds3

About 4-[4-(4-methylphenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile

4-[4-(4-methylphenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile (PubChem CID 175996016) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 4-[4-(4-methylphenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-methylphenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
PubChem CID175996016
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name4-[4-(4-methylphenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
SMILESCc1ccc(S(=O)(=O)N2CCOc3c(-c4ccc(C#N)cc4)cncc32)cc1
InChIInChI=1S/C21H17N3O3S/c1-15-2-8-18(9-3-15)28(25,26)24-10-11-27-21-19(13-23-14-20(21)24)17-6-4-16(12-22)5-7-17/h2-9,13-14H,10-11H2,1H3
InChIKeyKVQPLSHKDHFQMB-UHFFFAOYSA-N
XLogP3.52
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
CID 175995954
4-[1-(4-cyanophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996140
4-[4-[2-(4-methylphenyl)acetyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
CID 175995863
4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996083
4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile
CID 175995856
4-[4-[2-(3-methylphenyl)acetyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
CID 175995818
5-[4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2-carbonitrile
CID 67172734
4-[4-(2-fluorobenzoyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
CID 175996137
4-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile
CID 52934704
1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile
CID 71134780
4-[4-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile
CID 87296110
4-[4-[1-(4-cyanophenyl)sulfonylazetidin-3-yl]sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile
CID 175996098

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylphenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile?
The IUPAC name of 4-[4-(4-methylphenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile (CID 175996016) is 4-[4-(4-methylphenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile.
What is the SMILES notation for 4-[4-(4-methylphenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile?
The canonical SMILES for 4-[4-(4-methylphenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile is Cc1ccc(S(=O)(=O)N2CCOc3c(-c4ccc(C#N)cc4)cncc32)cc1.
What is the InChIKey of 4-[4-(4-methylphenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile?
The InChIKey is KVQPLSHKDHFQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-15-2-8-18(9-3-15)28(25,26)24-10-11-27-21-19(13-23-14-20(21)24)17-6-4-16(12-22)5-7-17/h2-9,13-14H,10-11H2,1H3.
What are the key properties of 4-[4-(4-methylphenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile?
4-[4-(4-methylphenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile has a molecular weight of 391.45 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylphenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile is sourced from PubChem (CID 175996016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).