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

C20H23N3O6S2 — CID 38106842

IUPAC[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
SMILESCS(=O)(=O)N1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)Oc2ccccc21
InChIInChI=1S/C20H23N3O6S2/c1-30(25,26)23-15-19(29-18-10-6-5-9-17(18)23)20(24)21-11-13-22(14-12-21)31(27,28)16-7-3-2-4-8-16/h2-10,19H,11-15H2,1H3/t19-/m0/s1
InChIKeyKTQLDEWPKHNIDL-IBGZPJMESA-N
MW465.55 g/mol
LogP0.75
Rot. Bonds4

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

[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone (PubChem CID 38106842) has the molecular formula C20H23N3O6S2 and a molecular weight of 465.55 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
PubChem CID38106842
Molecular FormulaC20H23N3O6S2
Molecular Weight465.55 g/mol
Exact Mass465.10
IUPAC Name[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
SMILESCS(=O)(=O)N1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)Oc2ccccc21
InChIInChI=1S/C20H23N3O6S2/c1-30(25,26)23-15-19(29-18-10-6-5-9-17(18)23)20(24)21-11-13-22(14-12-21)31(27,28)16-7-3-2-4-8-16/h2-10,19H,11-15H2,1H3/t19-/m0/s1
InChIKeyKTQLDEWPKHNIDL-IBGZPJMESA-N
XLogP0.75
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 28634225
[4-(benzenesulfonyl)piperazin-1-yl]-(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone
CID 43926343
[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-pyrrolidin-1-ylmethanone
CID 53280659
(4-benzhydrylpiperazin-1-yl)-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone
CID 43924387
(4-benzylpiperidin-1-yl)-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 92677414
ethyl 4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)piperazine-1-carboxylate
CID 43920615
[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 9087045
3,4-dihydro-1H-isoquinolin-2-yl-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 28633875
3,4-dihydro-1H-isoquinolin-2-yl-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone
CID 43886008
(2S)-4-methylsulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92681491
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 7749961
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 93491801

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone?
The IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone (CID 38106842) is [4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone.
What is the SMILES notation for [4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone?
The canonical SMILES for [4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone is CS(=O)(=O)N1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)Oc2ccccc21.
What is the InChIKey of [4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone?
The InChIKey is KTQLDEWPKHNIDL-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23N3O6S2/c1-30(25,26)23-15-19(29-18-10-6-5-9-17(18)23)20(24)21-11-13-22(14-12-21)31(27,28)16-7-3-2-4-8-16/h2-10,19H,11-15H2,1H3/t19-/m0/s1.
What are the key properties of [4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone?
[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone has a molecular weight of 465.55 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone is sourced from PubChem (CID 38106842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).