[4-(2-fluorophenyl)piperazin-1-yl]-[(2S)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone

C21H24FN3O4S — CID 93491723

IUPAC[4-(2-fluorophenyl)piperazin-1-yl]-[(2S)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)N1CCN(c3ccccc3F)CC1)O2
InChIInChI=1S/C21H24FN3O4S/c1-15-7-8-19-18(13-15)25(30(2,27)28)14-20(29-19)21(26)24-11-9-23(10-12-24)17-6-4-3-5-16(17)22/h3-8,13,20H,9-12,14H2,1-2H3/t20-/m0/s1
InChIKeyAYSDFCDBIICOPY-FQEVSTJZSA-N
MW433.51 g/mol
LogP2.01
Rot. Bonds3

About [4-(2-fluorophenyl)piperazin-1-yl]-[(2S)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone

[4-(2-fluorophenyl)piperazin-1-yl]-[(2S)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone (PubChem CID 93491723) has the molecular formula C21H24FN3O4S and a molecular weight of 433.51 g/mol. Its IUPAC name is [4-(2-fluorophenyl)piperazin-1-yl]-[(2S)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone.

Molecular Properties

Compound Name[4-(2-fluorophenyl)piperazin-1-yl]-[(2S)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
PubChem CID93491723
Molecular FormulaC21H24FN3O4S
Molecular Weight433.51 g/mol
Exact Mass433.15
IUPAC Name[4-(2-fluorophenyl)piperazin-1-yl]-[(2S)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)N1CCN(c3ccccc3F)CC1)O2
InChIInChI=1S/C21H24FN3O4S/c1-15-7-8-19-18(13-15)25(30(2,27)28)14-20(29-19)21(26)24-11-9-23(10-12-24)17-6-4-3-5-16(17)22/h3-8,13,20H,9-12,14H2,1-2H3/t20-/m0/s1
InChIKeyAYSDFCDBIICOPY-FQEVSTJZSA-N
XLogP2.01
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-fluorophenyl)piperazin-1-yl]-[(2R)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 93491722
[(2R)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]-morpholin-4-ylmethanone
CID 95081238
[(2S)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]-morpholin-4-ylmethanone
CID 95081239
(6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-piperidin-1-ylmethanone
CID 43918707
[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 93490178
ethyl 4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)piperazine-1-carboxylate
CID 43920615
[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 28634225
[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 93491702
(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 43924497
[(2S)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 95080404
(2S)-N-(3,4-difluorophenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38095708
[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 38106842

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-[(2S)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone?
The IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-[(2S)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone (CID 93491723) is [4-(2-fluorophenyl)piperazin-1-yl]-[(2S)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone.
What is the SMILES notation for [4-(2-fluorophenyl)piperazin-1-yl]-[(2S)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone?
The canonical SMILES for [4-(2-fluorophenyl)piperazin-1-yl]-[(2S)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone is Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)N1CCN(c3ccccc3F)CC1)O2.
What is the InChIKey of [4-(2-fluorophenyl)piperazin-1-yl]-[(2S)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone?
The InChIKey is AYSDFCDBIICOPY-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24FN3O4S/c1-15-7-8-19-18(13-15)25(30(2,27)28)14-20(29-19)21(26)24-11-9-23(10-12-24)17-6-4-3-5-16(17)22/h3-8,13,20H,9-12,14H2,1-2H3/t20-/m0/s1.
What are the key properties of [4-(2-fluorophenyl)piperazin-1-yl]-[(2S)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone?
[4-(2-fluorophenyl)piperazin-1-yl]-[(2S)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone has a molecular weight of 433.51 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)piperazin-1-yl]-[(2S)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone is sourced from PubChem (CID 93491723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).