2-(3-amino-6-chloro-2-hydroxyphenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

C31H38Cl2N6O8S2 — CID 161344212

IUPAC2-(3-amino-6-chloro-2-hydroxyphenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)N3CCN4C(=O)CCC4C3)c2o1.Nc1ccc(Cl)c(S(=O)(=O)N2CCN3C(=O)CCC3C2)c1O
InChIInChI=1S/C18H22ClN3O4S.C13H16ClN3O4S/c1-18(2,3)17-20-13-6-5-12(19)16(15(13)26-17)27(24,25)21-8-9-22-11(10-21)4-7-14(22)23;14-9-2-3-10(15)12(19)13(9)22(20,21)16-5-6-17-8(7-16)1-4-11(17)18/h5-6,11H,4,7-10H2,1-3H3;2-3,8,19H,1,4-7,15H2
InChIKeyVNBSLHHQBBIBGR-UHFFFAOYSA-N
MW757.72 g/mol
LogP3.40
Rot. Bonds4

About 2-(3-amino-6-chloro-2-hydroxyphenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

2-(3-amino-6-chloro-2-hydroxyphenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 161344212) has the molecular formula C31H38Cl2N6O8S2 and a molecular weight of 757.72 g/mol. Its IUPAC name is 2-(3-amino-6-chloro-2-hydroxyphenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-(3-amino-6-chloro-2-hydroxyphenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID161344212
Molecular FormulaC31H38Cl2N6O8S2
Molecular Weight757.72 g/mol
Exact Mass756.16
IUPAC Name2-(3-amino-6-chloro-2-hydroxyphenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)N3CCN4C(=O)CCC4C3)c2o1.Nc1ccc(Cl)c(S(=O)(=O)N2CCN3C(=O)CCC3C2)c1O
InChIInChI=1S/C18H22ClN3O4S.C13H16ClN3O4S/c1-18(2,3)17-20-13-6-5-12(19)16(15(13)26-17)27(24,25)21-8-9-22-11(10-21)4-7-14(22)23;14-9-2-3-10(15)12(19)13(9)22(20,21)16-5-6-17-8(7-16)1-4-11(17)18/h5-6,11H,4,7-10H2,1-3H3;2-3,8,19H,1,4-7,15H2
InChIKeyVNBSLHHQBBIBGR-UHFFFAOYSA-N
XLogP3.40
TPSA187.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500757.72
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-(3-amino-6-chloro-2-hydroxyphenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-tert-butyl-6-chloro-1,3-benzoxazole
CID 118540358
2-tert-butyl-6-chloro-7-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole;ethane
CID 144967187
6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(1-fluorocyclohexyl)sulfonyl-1,3-benzoxazole
CID 161188506
2-(2-amino-5-chlorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856347
6-amino-3-chloro-2-(4-fluorooxan-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(4-fluorooxan-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxan-4-ylsulfonyl)-1,3-benzoxazole
CID 161070166
2-(5-amino-2-chlorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82855367
2-tert-butyl-6-chloro-7-(1-ethylpiperidin-4-yl)sulfonyl-1,3-benzoxazole
CID 130191282
sodium;6-amino-3-chloro-2-[(1S,2S)-2-hydroxycyclopentyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiolate;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclopentan-1-ol;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol
CID 157119724
2-[(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentyl]isoindole-1,3-dione
CID 118540420
trans-(1R,2R)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol
CID 118540774
2-(4-amino-3-methylphenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856630
6-amino-3-chloro-2-(oxetan-3-ylsulfonyl)phenol;2-tert-butyl-6-chloro-7-(oxetan-3-ylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxetan-3-ylsulfonyl)-1,3-benzoxazole;oxetan-3-ol;oxetan-3-one;oxetan-3-yl methanesulfonate
CID 160994532

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-chloro-2-hydroxyphenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of 2-(3-amino-6-chloro-2-hydroxyphenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 161344212) is 2-(3-amino-6-chloro-2-hydroxyphenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-(3-amino-6-chloro-2-hydroxyphenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-(3-amino-6-chloro-2-hydroxyphenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)N3CCN4C(=O)CCC4C3)c2o1.Nc1ccc(Cl)c(S(=O)(=O)N2CCN3C(=O)CCC3C2)c1O.
What is the InChIKey of 2-(3-amino-6-chloro-2-hydroxyphenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is VNBSLHHQBBIBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4S.C13H16ClN3O4S/c1-18(2,3)17-20-13-6-5-12(19)16(15(13)26-17)27(24,25)21-8-9-22-11(10-21)4-7-14(22)23;14-9-2-3-10(15)12(19)13(9)22(20,21)16-5-6-17-8(7-16)1-4-11(17)18/h5-6,11H,4,7-10H2,1-3H3;2-3,8,19H,1,4-7,15H2.
What are the key properties of 2-(3-amino-6-chloro-2-hydroxyphenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
2-(3-amino-6-chloro-2-hydroxyphenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 757.72 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-6-chloro-2-hydroxyphenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 161344212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).