2-[4-(2-methylpropylsulfonyl)piperidine-1-carbonyl]chromen-4-one

C19H23NO5S — CID 90590040

IUPAC2-[4-(2-methylpropylsulfonyl)piperidine-1-carbonyl]chromen-4-one
SMILESCC(C)CS(=O)(=O)C1CCN(C(=O)c2cc(=O)c3ccccc3o2)CC1
InChIInChI=1S/C19H23NO5S/c1-13(2)12-26(23,24)14-7-9-20(10-8-14)19(22)18-11-16(21)15-5-3-4-6-17(15)25-18/h3-6,11,13-14H,7-10,12H2,1-2H3
InChIKeyZZJKHMLNQKMKDE-UHFFFAOYSA-N
MW377.46 g/mol
LogP2.47
Rot. Bonds4

About 2-[4-(2-methylpropylsulfonyl)piperidine-1-carbonyl]chromen-4-one

2-[4-(2-methylpropylsulfonyl)piperidine-1-carbonyl]chromen-4-one (PubChem CID 90590040) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is 2-[4-(2-methylpropylsulfonyl)piperidine-1-carbonyl]chromen-4-one.

Molecular Properties

Compound Name2-[4-(2-methylpropylsulfonyl)piperidine-1-carbonyl]chromen-4-one
PubChem CID90590040
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Name2-[4-(2-methylpropylsulfonyl)piperidine-1-carbonyl]chromen-4-one
SMILESCC(C)CS(=O)(=O)C1CCN(C(=O)c2cc(=O)c3ccccc3o2)CC1
InChIInChI=1S/C19H23NO5S/c1-13(2)12-26(23,24)14-7-9-20(10-8-14)19(22)18-11-16(21)15-5-3-4-6-17(15)25-18/h3-6,11,13-14H,7-10,12H2,1-2H3
InChIKeyZZJKHMLNQKMKDE-UHFFFAOYSA-N
XLogP2.47
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methylpiperidine-1-carbonyl)chromen-4-one
CID 26773752
2-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]chromen-4-one
CID 115966240
2-[3-(1-aminoethyl)pyrrolidine-1-carbonyl]chromen-4-one
CID 115969507
2-(thiomorpholine-4-carbonyl)chromen-4-one
CID 22107022
2-[(3R)-3-ethoxypiperidine-1-carbonyl]chromen-4-one
CID 95582758
2-[(3S)-3-ethoxypiperidine-1-carbonyl]chromen-4-one
CID 95582759
(2-fluorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90589973
2-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)chromen-4-one
CID 121191939
2-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]chromen-4-one
CID 124670847
2-(3-amino-5-methylpiperidine-1-carbonyl)chromen-4-one
CID 79990732
2-[4-(4-fluorophenyl)piperazine-1-carbonyl]chromen-4-one
CID 9081959
4-oxo-N,N-di(propan-2-yl)chromene-2-carboxamide
CID 15041163

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropylsulfonyl)piperidine-1-carbonyl]chromen-4-one?
The IUPAC name of 2-[4-(2-methylpropylsulfonyl)piperidine-1-carbonyl]chromen-4-one (CID 90590040) is 2-[4-(2-methylpropylsulfonyl)piperidine-1-carbonyl]chromen-4-one.
What is the SMILES notation for 2-[4-(2-methylpropylsulfonyl)piperidine-1-carbonyl]chromen-4-one?
The canonical SMILES for 2-[4-(2-methylpropylsulfonyl)piperidine-1-carbonyl]chromen-4-one is CC(C)CS(=O)(=O)C1CCN(C(=O)c2cc(=O)c3ccccc3o2)CC1.
What is the InChIKey of 2-[4-(2-methylpropylsulfonyl)piperidine-1-carbonyl]chromen-4-one?
The InChIKey is ZZJKHMLNQKMKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-13(2)12-26(23,24)14-7-9-20(10-8-14)19(22)18-11-16(21)15-5-3-4-6-17(15)25-18/h3-6,11,13-14H,7-10,12H2,1-2H3.
What are the key properties of 2-[4-(2-methylpropylsulfonyl)piperidine-1-carbonyl]chromen-4-one?
2-[4-(2-methylpropylsulfonyl)piperidine-1-carbonyl]chromen-4-one has a molecular weight of 377.46 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropylsulfonyl)piperidine-1-carbonyl]chromen-4-one is sourced from PubChem (CID 90590040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).