(2R)-2-(1H-imidazol-2-ylsulfonyl)-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one

C16H19N3O3S — CID 97234596

IUPAC(2R)-2-(1H-imidazol-2-ylsulfonyl)-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
SMILESC[C@H](C(=O)N1c2ccccc2CC[C@@H]1C)S(=O)(=O)c1ncc[nH]1
InChIInChI=1S/C16H19N3O3S/c1-11-7-8-13-5-3-4-6-14(13)19(11)15(20)12(2)23(21,22)16-17-9-10-18-16/h3-6,9-12H,7-8H2,1-2H3,(H,17,18)/t11-,12+/m0/s1
InChIKeyWSENXTRNRNJSPS-NWDGAFQWSA-N
MW333.41 g/mol
LogP1.94
Rot. Bonds3

About (2R)-2-(1H-imidazol-2-ylsulfonyl)-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one

(2R)-2-(1H-imidazol-2-ylsulfonyl)-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (PubChem CID 97234596) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is (2R)-2-(1H-imidazol-2-ylsulfonyl)-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-(1H-imidazol-2-ylsulfonyl)-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
PubChem CID97234596
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name(2R)-2-(1H-imidazol-2-ylsulfonyl)-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
SMILESC[C@H](C(=O)N1c2ccccc2CC[C@@H]1C)S(=O)(=O)c1ncc[nH]1
InChIInChI=1S/C16H19N3O3S/c1-11-7-8-13-5-3-4-6-14(13)19(11)15(20)12(2)23(21,22)16-17-9-10-18-16/h3-6,9-12H,7-8H2,1-2H3,(H,17,18)/t11-,12+/m0/s1
InChIKeyWSENXTRNRNJSPS-NWDGAFQWSA-N
XLogP1.94
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dichloro-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 22328468
(2S)-2-amino-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-phenylethanone
CID 104897098
(2S)-2-amino-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)hexan-1-one
CID 107143827
(3-bromo-2-pyridinyl)-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 107517677
(2-bromo-3-pyridinyl)-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 103758948
2-bromo-2-methyl-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 116816888
2-(3,4-difluorophenoxy)-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 112813162
[1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 166203140
methyl 2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoacetate
CID 112616576
1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 41103939
(4-amino-5-methyl-1H-pyrazol-3-yl)-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 62081386
[1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 5-methyl-2-phenyl-1H-imidazole-4-carboxylate
CID 166192654

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1H-imidazol-2-ylsulfonyl)-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-(1H-imidazol-2-ylsulfonyl)-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (CID 97234596) is (2R)-2-(1H-imidazol-2-ylsulfonyl)-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-(1H-imidazol-2-ylsulfonyl)-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-(1H-imidazol-2-ylsulfonyl)-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one is C[C@H](C(=O)N1c2ccccc2CC[C@@H]1C)S(=O)(=O)c1ncc[nH]1.
What is the InChIKey of (2R)-2-(1H-imidazol-2-ylsulfonyl)-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The InChIKey is WSENXTRNRNJSPS-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-11-7-8-13-5-3-4-6-14(13)19(11)15(20)12(2)23(21,22)16-17-9-10-18-16/h3-6,9-12H,7-8H2,1-2H3,(H,17,18)/t11-,12+/m0/s1.
What are the key properties of (2R)-2-(1H-imidazol-2-ylsulfonyl)-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
(2R)-2-(1H-imidazol-2-ylsulfonyl)-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one has a molecular weight of 333.41 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1H-imidazol-2-ylsulfonyl)-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one is sourced from PubChem (CID 97234596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).