2-[(6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzonitrile

C20H22N4O3S — CID 20765662

IUPAC2-[(6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzonitrile
SMILESCc1cc(N2CCNCC2)c2c(c1)N(S(=O)(=O)c1ccccc1C#N)CCO2
InChIInChI=1S/C20H22N4O3S/c1-15-12-17(23-8-6-22-7-9-23)20-18(13-15)24(10-11-27-20)28(25,26)19-5-3-2-4-16(19)14-21/h2-5,12-13,22H,6-11H2,1H3
InChIKeyAHSJWARKWDLNDG-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.86
Rot. Bonds3

About 2-[(6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzonitrile

2-[(6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzonitrile (PubChem CID 20765662) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-[(6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzonitrile.

Molecular Properties

Compound Name2-[(6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzonitrile
PubChem CID20765662
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name2-[(6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzonitrile
SMILESCc1cc(N2CCNCC2)c2c(c1)N(S(=O)(=O)c1ccccc1C#N)CCO2
InChIInChI=1S/C20H22N4O3S/c1-15-12-17(23-8-6-22-7-9-23)20-18(13-15)24(10-11-27-20)28(25,26)19-5-3-2-4-16(19)14-21/h2-5,12-13,22H,6-11H2,1H3
InChIKeyAHSJWARKWDLNDG-UHFFFAOYSA-N
XLogP1.86
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzonitrile with MolForge

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Related Compounds

4-(2-Chlorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 6918715
4-(2-fluorophenyl)sulfonyl-8-piperazin-1-ylspiro[3H-1,4-benzoxazine-2,1'-cyclobutane]
CID 11200890
4-(2-fluoro-benzenesulfonyl)-2,2-dimethyl-8-piperazin-1-yl-3,4-dihydro-2H-benzo[1,4]oxazine
CID 11407072
4-(2-Fluorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 17960999
6-Fluoro-4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 17961002
2-cyano-N-((1r,4r)-4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)benzenesulfonamide
CID 44431546
N-[2-methoxy-5-[[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]-1-methylpiperidin-4-amine
CID 71451888
N-[2-methoxy-5-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-1-methylpiperidin-4-amine
CID 71455431
B254UB9Zba
CID 11689373
6-Tert-butyl-4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 17961003
4-(Benzenesulfonyl)-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 20765678
4,6-dimethyl-N-(3-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide
CID 22550857

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzonitrile?
The IUPAC name of 2-[(6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzonitrile (CID 20765662) is 2-[(6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzonitrile.
What is the SMILES notation for 2-[(6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzonitrile?
The canonical SMILES for 2-[(6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzonitrile is Cc1cc(N2CCNCC2)c2c(c1)N(S(=O)(=O)c1ccccc1C#N)CCO2.
What is the InChIKey of 2-[(6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzonitrile?
The InChIKey is AHSJWARKWDLNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-15-12-17(23-8-6-22-7-9-23)20-18(13-15)24(10-11-27-20)28(25,26)19-5-3-2-4-16(19)14-21/h2-5,12-13,22H,6-11H2,1H3.
What are the key properties of 2-[(6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzonitrile?
2-[(6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzonitrile has a molecular weight of 398.49 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzonitrile is sourced from PubChem (CID 20765662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).