7-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine

C19H21FN2O3S — CID 7210577

IUPAC7-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCN1CCOc2cc(S(=O)(=O)N3CCC[C@H]3c3ccc(F)cc3)ccc21
InChIInChI=1S/C19H21FN2O3S/c1-21-11-12-25-19-13-16(8-9-18(19)21)26(23,24)22-10-2-3-17(22)14-4-6-15(20)7-5-14/h4-9,13,17H,2-3,10-12H2,1H3/t17-/m0/s1
InChIKeyZNAQZDVBWPBFNG-KRWDZBQOSA-N
MW376.45 g/mol
LogP3.18
Rot. Bonds3

About 7-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine

7-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 7210577) has the molecular formula C19H21FN2O3S and a molecular weight of 376.45 g/mol. Its IUPAC name is 7-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name7-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine
PubChem CID7210577
Molecular FormulaC19H21FN2O3S
Molecular Weight376.45 g/mol
Exact Mass376.13
IUPAC Name7-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCN1CCOc2cc(S(=O)(=O)N3CCC[C@H]3c3ccc(F)cc3)ccc21
InChIInChI=1S/C19H21FN2O3S/c1-21-11-12-25-19-13-16(8-9-18(19)21)26(23,24)22-10-2-3-17(22)14-4-6-15(20)7-5-14/h4-9,13,17H,2-3,10-12H2,1H3/t17-/m0/s1
InChIKeyZNAQZDVBWPBFNG-KRWDZBQOSA-N
XLogP3.18
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 25498073
(2R)-1-(4-tert-butylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine
CID 51856123
(2R)-2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine
CID 35391559
4-methyl-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazine
CID 141196357
(2R)-2-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidine
CID 51856541
1-(3,4-difluorophenyl)sulfonyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 17499394
1-[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 20895710
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane
CID 95078895
N-[4-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonylphenyl]acetamide
CID 32681927
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine
CID 31534540
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine
CID 40752604
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-2-(4-methoxyphenyl)pyrrolidine
CID 51178722

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 7-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine (CID 7210577) is 7-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 7-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 7-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine is CN1CCOc2cc(S(=O)(=O)N3CCC[C@H]3c3ccc(F)cc3)ccc21.
What is the InChIKey of 7-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is ZNAQZDVBWPBFNG-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21FN2O3S/c1-21-11-12-25-19-13-16(8-9-18(19)21)26(23,24)22-10-2-3-17(22)14-4-6-15(20)7-5-14/h4-9,13,17H,2-3,10-12H2,1H3/t17-/m0/s1.
What are the key properties of 7-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine?
7-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 376.45 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 7210577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).