(14aS)-2-(3-chlorophenyl)sulfonyl-10-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one

C25H24ClN3O4S — CID 138990189

IUPAC(14aS)-2-(3-chlorophenyl)sulfonyl-10-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
SMILESO=C1CN2CCN(S(=O)(=O)c3cccc(Cl)c3)C[C@H]2COc2ccc(-c3ccccc3)cc2N1
InChIInChI=1S/C25H24ClN3O4S/c26-20-7-4-8-22(14-20)34(31,32)29-12-11-28-16-25(30)27-23-13-19(18-5-2-1-3-6-18)9-10-24(23)33-17-21(28)15-29/h1-10,13-14,21H,11-12,15-17H2,(H,27,30)/t21-/m0/s1
InChIKeyYQLXBDJBSNIQMV-NRFANRHFSA-N
MW498.00 g/mol
LogP3.71
Rot. Bonds3

About (14aS)-2-(3-chlorophenyl)sulfonyl-10-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one

(14aS)-2-(3-chlorophenyl)sulfonyl-10-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one (PubChem CID 138990189) has the molecular formula C25H24ClN3O4S and a molecular weight of 498.00 g/mol. Its IUPAC name is (14aS)-2-(3-chlorophenyl)sulfonyl-10-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one.

Molecular Properties

Compound Name(14aS)-2-(3-chlorophenyl)sulfonyl-10-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
PubChem CID138990189
Molecular FormulaC25H24ClN3O4S
Molecular Weight498.00 g/mol
Exact Mass497.12
IUPAC Name(14aS)-2-(3-chlorophenyl)sulfonyl-10-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
SMILESO=C1CN2CCN(S(=O)(=O)c3cccc(Cl)c3)C[C@H]2COc2ccc(-c3ccccc3)cc2N1
InChIInChI=1S/C25H24ClN3O4S/c26-20-7-4-8-22(14-20)34(31,32)29-12-11-28-16-25(30)27-23-13-19(18-5-2-1-3-6-18)9-10-24(23)33-17-21(28)15-29/h1-10,13-14,21H,11-12,15-17H2,(H,27,30)/t21-/m0/s1
InChIKeyYQLXBDJBSNIQMV-NRFANRHFSA-N
XLogP3.71
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(14aR)-2-(3-chlorophenyl)sulfonyl-10-(2-fluoro-3-pyridinyl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990351
(14aS)-2-(4-fluorophenyl)sulfonyl-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990381
(14aS)-2-(4-methoxyphenyl)sulfonyl-10-(1-methylpyrazol-4-yl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990226
(14aR)-10-(3-methoxyphenyl)-2-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990490
(14aS)-10-phenyl-2-(1,3-thiazole-2-carbonyl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990168
(14aR)-10-(3-methoxyphenyl)-2-propanoyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990469
(14aR)-N-cyclopropyl-10-(3-methoxyphenyl)-7-oxo-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonine-2-carboxamide
CID 138990498
(14aR)-2-(cyclopentanecarbonyl)-10-(3-methoxyphenyl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990474
(14aS)-7-oxo-N-propyl-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonine-2-carboxamide
CID 138990384
(14aR)-10-(2,4-difluorophenyl)-7-oxo-N-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonine-2-carboxamide
CID 138990463
3-[1-(3-phenylphenyl)sulfonylpyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121160153
1-(3-chlorophenyl)sulfonyl-4-cyclopentylpiperazine;hydrochloride
CID 163331803

Frequently Asked Questions

What is the IUPAC name of (14aS)-2-(3-chlorophenyl)sulfonyl-10-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one?
The IUPAC name of (14aS)-2-(3-chlorophenyl)sulfonyl-10-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one (CID 138990189) is (14aS)-2-(3-chlorophenyl)sulfonyl-10-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one.
What is the SMILES notation for (14aS)-2-(3-chlorophenyl)sulfonyl-10-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one?
The canonical SMILES for (14aS)-2-(3-chlorophenyl)sulfonyl-10-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one is O=C1CN2CCN(S(=O)(=O)c3cccc(Cl)c3)C[C@H]2COc2ccc(-c3ccccc3)cc2N1.
What is the InChIKey of (14aS)-2-(3-chlorophenyl)sulfonyl-10-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one?
The InChIKey is YQLXBDJBSNIQMV-NRFANRHFSA-N. The full InChI is InChI=1S/C25H24ClN3O4S/c26-20-7-4-8-22(14-20)34(31,32)29-12-11-28-16-25(30)27-23-13-19(18-5-2-1-3-6-18)9-10-24(23)33-17-21(28)15-29/h1-10,13-14,21H,11-12,15-17H2,(H,27,30)/t21-/m0/s1.
What are the key properties of (14aS)-2-(3-chlorophenyl)sulfonyl-10-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one?
(14aS)-2-(3-chlorophenyl)sulfonyl-10-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one has a molecular weight of 498.00 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14aS)-2-(3-chlorophenyl)sulfonyl-10-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one is sourced from PubChem (CID 138990189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).