4-(3-fluorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine

C19H22FN3O3S — CID 22557240

IUPAC4-(3-fluorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
SMILESCc1cc(N2CCNCC2)c2c(c1)N(S(=O)(=O)c1cccc(F)c1)CCO2
InChIInChI=1S/C19H22FN3O3S/c1-14-11-17(22-7-5-21-6-8-22)19-18(12-14)23(9-10-26-19)27(24,25)16-4-2-3-15(20)13-16/h2-4,11-13,21H,5-10H2,1H3
InChIKeySQURLGYBBTWJDZ-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.13
Rot. Bonds3

About 4-(3-fluorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine

4-(3-fluorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 22557240) has the molecular formula C19H22FN3O3S and a molecular weight of 391.47 g/mol. Its IUPAC name is 4-(3-fluorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-(3-fluorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
PubChem CID22557240
Molecular FormulaC19H22FN3O3S
Molecular Weight391.47 g/mol
Exact Mass391.14
IUPAC Name4-(3-fluorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
SMILESCc1cc(N2CCNCC2)c2c(c1)N(S(=O)(=O)c1cccc(F)c1)CCO2
InChIInChI=1S/C19H22FN3O3S/c1-14-11-17(22-7-5-21-6-8-22)19-18(12-14)23(9-10-26-19)27(24,25)16-4-2-3-15(20)13-16/h2-4,11-13,21H,5-10H2,1H3
InChIKeySQURLGYBBTWJDZ-UHFFFAOYSA-N
XLogP2.13
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-fluorophenyl)sulfonyl-2,2,6-trimethyl-8-piperazin-1-yl-3H-1,4-benzoxazine
CID 11407484
4-(3-chlorophenyl)sulfonyl-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 20765675
6-chloro-4-(5-fluoro-2-methylphenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 20765668
N-methylsulfanyl-3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]aniline
CID 142827698
4-(3,5-dichlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 22557222
4-(3-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;2,2,2-trifluoroacetic acid
CID 172700544
4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;dihydrochloride
CID 90488993
6-chloro-4-naphthalen-1-ylsulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 11503175
4-(4-chlorophenyl)sulfonyl-8-(3,5-dimethylpiperazin-1-yl)-6-methyl-2,3-dihydro-1,4-benzoxazine
CID 22557219
4-(4-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;2,2,2-trifluoroacetic acid
CID 172818263
4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-6-chloro-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 20765665
tert-butyl 4-[4-(3-aminophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-8-yl]piperazine-1-carboxylate;N-[3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methanesulfonamide
CID 160621339

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-(3-fluorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine (CID 22557240) is 4-(3-fluorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-(3-fluorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-(3-fluorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine is Cc1cc(N2CCNCC2)c2c(c1)N(S(=O)(=O)c1cccc(F)c1)CCO2.
What is the InChIKey of 4-(3-fluorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is SQURLGYBBTWJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3S/c1-14-11-17(22-7-5-21-6-8-22)19-18(12-14)23(9-10-26-19)27(24,25)16-4-2-3-15(20)13-16/h2-4,11-13,21H,5-10H2,1H3.
What are the key properties of 4-(3-fluorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
4-(3-fluorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 391.47 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 22557240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).