[(1S,2aS,8bS)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopropylmethanone

C21H22N2O4S — CID 54653970

IUPAC[(1S,2aS,8bS)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H22N2O4S/c24-13-19-20-16-8-4-5-9-17(16)22(21(25)14-10-11-14)12-18(20)23(19)28(26,27)15-6-2-1-3-7-15/h1-9,14,18-20,24H,10-13H2/t18-,19-,20+/m1/s1
InChIKeyJANOCCMMUYABRS-AQNXPRMDSA-N
MW398.48 g/mol
LogP1.96
Rot. Bonds4

About [(1S,2aS,8bS)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopropylmethanone

[(1S,2aS,8bS)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopropylmethanone (PubChem CID 54653970) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [(1S,2aS,8bS)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(1S,2aS,8bS)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopropylmethanone
PubChem CID54653970
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[(1S,2aS,8bS)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H22N2O4S/c24-13-19-20-16-8-4-5-9-17(16)22(21(25)14-10-11-14)12-18(20)23(19)28(26,27)15-6-2-1-3-7-15/h1-9,14,18-20,24H,10-13H2/t18-,19-,20+/m1/s1
InChIKeyJANOCCMMUYABRS-AQNXPRMDSA-N
XLogP1.96
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2aR,8bR)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone
CID 54652721
1-[(1R,2aS,8bS)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-phenylethanone
CID 54652473
[(1S,2aS,8bS)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopentylmethanone
CID 54653769
[(1R,2aR,8bR)-4-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclopentylmethanone
CID 54653773
[(1S,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclohexylmethanone
CID 54653915
[(1R,2aR,8bR)-2-benzyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(oxan-4-yl)methanone
CID 54653588
[(1R,2aS,8bS)-2-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopropylmethanone
CID 54653192
[(1R,2aS,8bS)-2-(benzenesulfonyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol
CID 54652443
[(1R,2aR,8bR)-2-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone
CID 54653740
(1S,2aS,8bS)-2-(cyclopropanecarbonyl)-1-(hydroxymethyl)-N-(4-methoxyphenyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653966
[(1S,2aS,8bS)-1-(hydroxymethyl)-4-(2-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclopropylmethanone
CID 54652805
(1S,2aR,8bR)-2-(cyclopropanecarbonyl)-N-(2-fluorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653945

Frequently Asked Questions

What is the IUPAC name of [(1S,2aS,8bS)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopropylmethanone?
The IUPAC name of [(1S,2aS,8bS)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopropylmethanone (CID 54653970) is [(1S,2aS,8bS)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopropylmethanone.
What is the SMILES notation for [(1S,2aS,8bS)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopropylmethanone?
The canonical SMILES for [(1S,2aS,8bS)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopropylmethanone is O=C(C1CC1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2S(=O)(=O)c1ccccc1.
What is the InChIKey of [(1S,2aS,8bS)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopropylmethanone?
The InChIKey is JANOCCMMUYABRS-AQNXPRMDSA-N. The full InChI is InChI=1S/C21H22N2O4S/c24-13-19-20-16-8-4-5-9-17(16)22(21(25)14-10-11-14)12-18(20)23(19)28(26,27)15-6-2-1-3-7-15/h1-9,14,18-20,24H,10-13H2/t18-,19-,20+/m1/s1.
What are the key properties of [(1S,2aS,8bS)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopropylmethanone?
[(1S,2aS,8bS)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopropylmethanone has a molecular weight of 398.48 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2aS,8bS)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopropylmethanone is sourced from PubChem (CID 54653970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).