1-(benzylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(4-methylphenyl)sulfonylpentan-3-one

C24H31NO5S — CID 10551326

IUPAC1-(benzylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(4-methylphenyl)sulfonylpentan-3-one
SMILESCc1ccc(S(=O)(=O)CCC(=O)CC(NCc2ccccc2)C2COC(C)(C)O2)cc1
InChIInChI=1S/C24H31NO5S/c1-18-9-11-21(12-10-18)31(27,28)14-13-20(26)15-22(23-17-29-24(2,3)30-23)25-16-19-7-5-4-6-8-19/h4-12,22-23,25H,13-17H2,1-3H3
InChIKeyCMZNXBHGMPVSHB-UHFFFAOYSA-N
MW445.58 g/mol
LogP3.43
Rot. Bonds10

About 1-(benzylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(4-methylphenyl)sulfonylpentan-3-one

1-(benzylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(4-methylphenyl)sulfonylpentan-3-one (PubChem CID 10551326) has the molecular formula C24H31NO5S and a molecular weight of 445.58 g/mol. Its IUPAC name is 1-(benzylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(4-methylphenyl)sulfonylpentan-3-one.

Molecular Properties

Compound Name1-(benzylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(4-methylphenyl)sulfonylpentan-3-one
PubChem CID10551326
Molecular FormulaC24H31NO5S
Molecular Weight445.58 g/mol
Exact Mass445.19
IUPAC Name1-(benzylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(4-methylphenyl)sulfonylpentan-3-one
SMILESCc1ccc(S(=O)(=O)CCC(=O)CC(NCc2ccccc2)C2COC(C)(C)O2)cc1
InChIInChI=1S/C24H31NO5S/c1-18-9-11-21(12-10-18)31(27,28)14-13-20(26)15-22(23-17-29-24(2,3)30-23)25-16-19-7-5-4-6-8-19/h4-12,22-23,25H,13-17H2,1-3H3
InChIKeyCMZNXBHGMPVSHB-UHFFFAOYSA-N
XLogP3.43
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(benzylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(4-methylphenyl)sulfonylpentan-3-one?
The IUPAC name of 1-(benzylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(4-methylphenyl)sulfonylpentan-3-one (CID 10551326) is 1-(benzylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(4-methylphenyl)sulfonylpentan-3-one.
What is the SMILES notation for 1-(benzylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(4-methylphenyl)sulfonylpentan-3-one?
The canonical SMILES for 1-(benzylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(4-methylphenyl)sulfonylpentan-3-one is Cc1ccc(S(=O)(=O)CCC(=O)CC(NCc2ccccc2)C2COC(C)(C)O2)cc1.
What is the InChIKey of 1-(benzylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(4-methylphenyl)sulfonylpentan-3-one?
The InChIKey is CMZNXBHGMPVSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5S/c1-18-9-11-21(12-10-18)31(27,28)14-13-20(26)15-22(23-17-29-24(2,3)30-23)25-16-19-7-5-4-6-8-19/h4-12,22-23,25H,13-17H2,1-3H3.
What are the key properties of 1-(benzylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(4-methylphenyl)sulfonylpentan-3-one?
1-(benzylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(4-methylphenyl)sulfonylpentan-3-one has a molecular weight of 445.58 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(4-methylphenyl)sulfonylpentan-3-one is sourced from PubChem (CID 10551326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).