2-methyl-3,3-bis(2-methylsulfonylethyl)-2-(3-morpholin-4-ylpropyl)chromen-4-one

C23H35NO7S2 — CID 70575119

IUPAC2-methyl-3,3-bis(2-methylsulfonylethyl)-2-(3-morpholin-4-ylpropyl)chromen-4-one
SMILESCC1(CCCN2CCOCC2)Oc2ccccc2C(=O)C1(CCS(C)(=O)=O)CCS(C)(=O)=O
InChIInChI=1S/C23H35NO7S2/c1-22(9-6-12-24-13-15-30-16-14-24)23(10-17-32(2,26)27,11-18-33(3,28)29)21(25)19-7-4-5-8-20(19)31-22/h4-5,7-8H,6,9-18H2,1-3H3
InChIKeyACPRVFXKWZNPNB-UHFFFAOYSA-N
MW501.67 g/mol
LogP1.99
Rot. Bonds10

About 2-methyl-3,3-bis(2-methylsulfonylethyl)-2-(3-morpholin-4-ylpropyl)chromen-4-one

2-methyl-3,3-bis(2-methylsulfonylethyl)-2-(3-morpholin-4-ylpropyl)chromen-4-one (PubChem CID 70575119) has the molecular formula C23H35NO7S2 and a molecular weight of 501.67 g/mol. Its IUPAC name is 2-methyl-3,3-bis(2-methylsulfonylethyl)-2-(3-morpholin-4-ylpropyl)chromen-4-one.

Molecular Properties

Compound Name2-methyl-3,3-bis(2-methylsulfonylethyl)-2-(3-morpholin-4-ylpropyl)chromen-4-one
PubChem CID70575119
Molecular FormulaC23H35NO7S2
Molecular Weight501.67 g/mol
Exact Mass501.19
IUPAC Name2-methyl-3,3-bis(2-methylsulfonylethyl)-2-(3-morpholin-4-ylpropyl)chromen-4-one
SMILESCC1(CCCN2CCOCC2)Oc2ccccc2C(=O)C1(CCS(C)(=O)=O)CCS(C)(=O)=O
InChIInChI=1S/C23H35NO7S2/c1-22(9-6-12-24-13-15-30-16-14-24)23(10-17-32(2,26)27,11-18-33(3,28)29)21(25)19-7-4-5-8-20(19)31-22/h4-5,7-8H,6,9-18H2,1-3H3
InChIKeyACPRVFXKWZNPNB-UHFFFAOYSA-N
XLogP1.99
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.67
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,3-bis(2-methylsulfonylethyl)-2-(3-morpholin-4-ylpropyl)chromen-4-one?
The IUPAC name of 2-methyl-3,3-bis(2-methylsulfonylethyl)-2-(3-morpholin-4-ylpropyl)chromen-4-one (CID 70575119) is 2-methyl-3,3-bis(2-methylsulfonylethyl)-2-(3-morpholin-4-ylpropyl)chromen-4-one.
What is the SMILES notation for 2-methyl-3,3-bis(2-methylsulfonylethyl)-2-(3-morpholin-4-ylpropyl)chromen-4-one?
The canonical SMILES for 2-methyl-3,3-bis(2-methylsulfonylethyl)-2-(3-morpholin-4-ylpropyl)chromen-4-one is CC1(CCCN2CCOCC2)Oc2ccccc2C(=O)C1(CCS(C)(=O)=O)CCS(C)(=O)=O.
What is the InChIKey of 2-methyl-3,3-bis(2-methylsulfonylethyl)-2-(3-morpholin-4-ylpropyl)chromen-4-one?
The InChIKey is ACPRVFXKWZNPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO7S2/c1-22(9-6-12-24-13-15-30-16-14-24)23(10-17-32(2,26)27,11-18-33(3,28)29)21(25)19-7-4-5-8-20(19)31-22/h4-5,7-8H,6,9-18H2,1-3H3.
What are the key properties of 2-methyl-3,3-bis(2-methylsulfonylethyl)-2-(3-morpholin-4-ylpropyl)chromen-4-one?
2-methyl-3,3-bis(2-methylsulfonylethyl)-2-(3-morpholin-4-ylpropyl)chromen-4-one has a molecular weight of 501.67 g/mol, XLogP of 1.99, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,3-bis(2-methylsulfonylethyl)-2-(3-morpholin-4-ylpropyl)chromen-4-one is sourced from PubChem (CID 70575119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).