[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone

C28H30N2O4S — CID 55539295

IUPAC[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone
SMILESO=C(c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)N1CCC(C(O)c2ccccc2)CC1
InChIInChI=1S/C28H30N2O4S/c31-27(22-9-2-1-3-10-22)23-15-18-29(19-16-23)28(32)24-11-6-13-25(20-24)35(33,34)30-17-7-12-21-8-4-5-14-26(21)30/h1-6,8-11,13-14,20,23,27,31H,7,12,15-19H2
InChIKeyKMLMXZGDWWJPIT-UHFFFAOYSA-N
MW490.63 g/mol
LogP4.41
Rot. Bonds5

About [3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone

[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone (PubChem CID 55539295) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is [3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone
PubChem CID55539295
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC Name[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone
SMILESO=C(c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)N1CCC(C(O)c2ccccc2)CC1
InChIInChI=1S/C28H30N2O4S/c31-27(22-9-2-1-3-10-22)23-15-18-29(19-16-23)28(32)24-11-6-13-25(20-24)35(33,34)30-17-7-12-21-8-4-5-14-26(21)30/h1-6,8-11,13-14,20,23,27,31H,7,12,15-19H2
InChIKeyKMLMXZGDWWJPIT-UHFFFAOYSA-N
XLogP4.41
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-(3-methylpiperidin-1-yl)methanone
CID 24981846
[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 112766393
[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 2556963
[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 39959602
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(2-hydroxypropyl)benzamide
CID 78800434
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(dimethylamino)-2-phenylethyl]benzamide
CID 154770859
[(1R)-2-oxocyclohexyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 8663385
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[1-(3-hydroxyphenyl)ethyl]benzamide
CID 51134120
[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
CID 110883123
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2642182
N-cyclopentyl-3-(2,3-dihydroindol-1-ylsulfonyl)-N-propan-2-ylbenzamide
CID 56517187
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-methyl-N-(2-methylpropyl)benzamide
CID 134057952

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone?
The IUPAC name of [3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone (CID 55539295) is [3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for [3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone is O=C(c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)N1CCC(C(O)c2ccccc2)CC1.
What is the InChIKey of [3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone?
The InChIKey is KMLMXZGDWWJPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S/c31-27(22-9-2-1-3-10-22)23-15-18-29(19-16-23)28(32)24-11-6-13-25(20-24)35(33,34)30-17-7-12-21-8-4-5-14-26(21)30/h1-6,8-11,13-14,20,23,27,31H,7,12,15-19H2.
What are the key properties of [3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone?
[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone has a molecular weight of 490.63 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 55539295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).