3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]chromen-2-one

C22H21NO6S — CID 90591754

IUPAC3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]chromen-2-one
SMILESCOc1ccc(S(=O)(=O)C2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)cc1
InChIInChI=1S/C22H21NO6S/c1-28-16-6-8-17(9-7-16)30(26,27)18-10-12-23(13-11-18)21(24)19-14-15-4-2-3-5-20(15)29-22(19)25/h2-9,14,18H,10-13H2,1H3
InChIKeySIHVAHRADRMHCO-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.88
Rot. Bonds4

About 3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]chromen-2-one

3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]chromen-2-one (PubChem CID 90591754) has the molecular formula C22H21NO6S and a molecular weight of 427.48 g/mol. Its IUPAC name is 3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]chromen-2-one
PubChem CID90591754
Molecular FormulaC22H21NO6S
Molecular Weight427.48 g/mol
Exact Mass427.11
IUPAC Name3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]chromen-2-one
SMILESCOc1ccc(S(=O)(=O)C2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)cc1
InChIInChI=1S/C22H21NO6S/c1-28-16-6-8-17(9-7-16)30(26,27)18-10-12-23(13-11-18)21(24)19-14-15-4-2-3-5-20(15)29-22(19)25/h2-9,14,18H,10-13H2,1H3
InChIKeySIHVAHRADRMHCO-UHFFFAOYSA-N
XLogP2.88
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate
CID 110803234
[4-(benzenesulfonyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 90589371
furan-2-yl-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]methanone
CID 90591686
3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
3-(azepane-1-carbonyl)chromen-2-one
CID 716526
1,6-dimethyl-4-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]oxypyridin-2-one
CID 86265656
3-(4-cyclopropylpiperazine-1-carbonyl)chromen-2-one
CID 86853717
(3-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]methanone
CID 90591909
3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]benzonitrile
CID 71809004
N-(3,5-dimethoxyphenyl)-4-(4-methoxyphenyl)sulfonylpiperidine-1-carboxamide
CID 90591984
3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]chromen-2-one
CID 62372877
[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-thiophen-2-ylmethanone
CID 90591694

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]chromen-2-one?
The IUPAC name of 3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]chromen-2-one (CID 90591754) is 3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]chromen-2-one?
The canonical SMILES for 3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]chromen-2-one is COc1ccc(S(=O)(=O)C2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)cc1.
What is the InChIKey of 3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]chromen-2-one?
The InChIKey is SIHVAHRADRMHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6S/c1-28-16-6-8-17(9-7-16)30(26,27)18-10-12-23(13-11-18)21(24)19-14-15-4-2-3-5-20(15)29-22(19)25/h2-9,14,18H,10-13H2,1H3.
What are the key properties of 3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]chromen-2-one?
3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]chromen-2-one has a molecular weight of 427.48 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 90591754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).