(2S)-2-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butan-1-one

C19H25N3O5S — CID 146530092

IUPAC(2S)-2-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butan-1-one
SMILESCC[C@H](O)C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)N(C)CCO3)C2
InChIInChI=1S/C19H25N3O5S/c1-3-17(23)19(24)21-9-13-11-22(12-14(13)10-21)28(25,26)15-4-5-18-16(8-15)20(2)6-7-27-18/h4-5,8,17,23H,3,6-7,9-12H2,1-2H3/t17-/m0/s1
InChIKeyBJRVFYUGUFNAPQ-KRWDZBQOSA-N
MW407.49 g/mol
LogP0.43
Rot. Bonds4

About (2S)-2-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butan-1-one

(2S)-2-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butan-1-one (PubChem CID 146530092) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is (2S)-2-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butan-1-one
PubChem CID146530092
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name(2S)-2-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butan-1-one
SMILESCC[C@H](O)C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)N(C)CCO3)C2
InChIInChI=1S/C19H25N3O5S/c1-3-17(23)19(24)21-9-13-11-22(12-14(13)10-21)28(25,26)15-4-5-18-16(8-15)20(2)6-7-27-18/h4-5,8,17,23H,3,6-7,9-12H2,1-2H3/t17-/m0/s1
InChIKeyBJRVFYUGUFNAPQ-KRWDZBQOSA-N
XLogP0.43
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(oxan-4-yl)ethanone
CID 146530488
N-(2-methoxyethyl)-5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
CID 146530118
1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)ethanone
CID 166625903
(2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)ethanone
CID 146448173
(2S)-2-(3-bromophenyl)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone
CID 146490806
[3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]carbamic acid
CID 146446382
(2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-1,3-benzothiazol-4-yl)ethanone
CID 146448342
4-methyl-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazine
CID 141196357
1-[5-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-methylpropan-1-one
CID 137488697
1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone
CID 146490533
1-(6-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 110647609
3-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenylpropan-1-one
CID 138637324

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butan-1-one?
The IUPAC name of (2S)-2-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butan-1-one (CID 146530092) is (2S)-2-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butan-1-one.
What is the SMILES notation for (2S)-2-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butan-1-one?
The canonical SMILES for (2S)-2-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butan-1-one is CC[C@H](O)C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)N(C)CCO3)C2.
What is the InChIKey of (2S)-2-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butan-1-one?
The InChIKey is BJRVFYUGUFNAPQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-3-17(23)19(24)21-9-13-11-22(12-14(13)10-21)28(25,26)15-4-5-18-16(8-15)20(2)6-7-27-18/h4-5,8,17,23H,3,6-7,9-12H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-2-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butan-1-one?
(2S)-2-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butan-1-one has a molecular weight of 407.49 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butan-1-one is sourced from PubChem (CID 146530092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).