5,8-difluoro-4-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine

C14H18F2N2O3S — CID 138055967

IUPAC5,8-difluoro-4-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESCC1CCN(S(=O)(=O)N2CCOc3c(F)ccc(F)c32)CC1
InChIInChI=1S/C14H18F2N2O3S/c1-10-4-6-17(7-5-10)22(19,20)18-8-9-21-14-12(16)3-2-11(15)13(14)18/h2-3,10H,4-9H2,1H3
InChIKeyZVJPZLBFUZCHNV-UHFFFAOYSA-N
MW332.37 g/mol
LogP2.14
Rot. Bonds2

About 5,8-difluoro-4-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine

5,8-difluoro-4-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 138055967) has the molecular formula C14H18F2N2O3S and a molecular weight of 332.37 g/mol. Its IUPAC name is 5,8-difluoro-4-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name5,8-difluoro-4-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine
PubChem CID138055967
Molecular FormulaC14H18F2N2O3S
Molecular Weight332.37 g/mol
Exact Mass332.10
IUPAC Name5,8-difluoro-4-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESCC1CCN(S(=O)(=O)N2CCOc3c(F)ccc(F)c32)CC1
InChIInChI=1S/C14H18F2N2O3S/c1-10-4-6-17(7-5-10)22(19,20)18-8-9-21-14-12(16)3-2-11(15)13(14)18/h2-3,10H,4-9H2,1H3
InChIKeyZVJPZLBFUZCHNV-UHFFFAOYSA-N
XLogP2.14
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6,8-dimethyl-4-(3-methylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 136549739
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylpiperidine
CID 697831
4-(3-methylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 110865728
1-(4-methylpiperidin-1-yl)sulfonylazocane
CID 176961547
[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 113003143
1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine
CID 145499915
1-[2-(4-fluorophenyl)ethylsulfonyl]-4-methylpiperidine
CID 90898405
N-[3-(aminomethyl)-4-fluorophenyl]-4-methylpiperidine-1-sulfonamide
CID 62316606
5,8-difluoro-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-2H-chromene
CID 143514151
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533
1-(3,4-dimethylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)sulfonylpiperazine
CID 6499792
[2-fluoro-5-(4-methylazepan-1-yl)sulfonylphenyl]methanamine
CID 63623393

Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-4-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 5,8-difluoro-4-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine (CID 138055967) is 5,8-difluoro-4-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 5,8-difluoro-4-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 5,8-difluoro-4-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine is CC1CCN(S(=O)(=O)N2CCOc3c(F)ccc(F)c32)CC1.
What is the InChIKey of 5,8-difluoro-4-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is ZVJPZLBFUZCHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O3S/c1-10-4-6-17(7-5-10)22(19,20)18-8-9-21-14-12(16)3-2-11(15)13(14)18/h2-3,10H,4-9H2,1H3.
What are the key properties of 5,8-difluoro-4-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
5,8-difluoro-4-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 332.37 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-4-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 138055967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).