2-(4-chlorophenoxy)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methyl-N-(4-methylphenyl)propanamide

C21H22ClNO4S — CID 20881929

IUPAC2-(4-chlorophenoxy)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methyl-N-(4-methylphenyl)propanamide
SMILESCc1ccc(N(C(=O)C(C)(C)Oc2ccc(Cl)cc2)C2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C21H22ClNO4S/c1-15-4-8-17(9-5-15)23(18-12-13-28(25,26)14-18)20(24)21(2,3)27-19-10-6-16(22)7-11-19/h4-13,18H,14H2,1-3H3
InChIKeyBBMKDHHOCHNVOE-UHFFFAOYSA-N
MW419.93 g/mol
LogP4.15
Rot. Bonds5

About 2-(4-chlorophenoxy)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methyl-N-(4-methylphenyl)propanamide

2-(4-chlorophenoxy)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methyl-N-(4-methylphenyl)propanamide (PubChem CID 20881929) has the molecular formula C21H22ClNO4S and a molecular weight of 419.93 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methyl-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methyl-N-(4-methylphenyl)propanamide
PubChem CID20881929
Molecular FormulaC21H22ClNO4S
Molecular Weight419.93 g/mol
Exact Mass419.10
IUPAC Name2-(4-chlorophenoxy)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methyl-N-(4-methylphenyl)propanamide
SMILESCc1ccc(N(C(=O)C(C)(C)Oc2ccc(Cl)cc2)C2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C21H22ClNO4S/c1-15-4-8-17(9-5-15)23(18-12-13-28(25,26)14-18)20(24)21(2,3)27-19-10-6-16(22)7-11-19/h4-13,18H,14H2,1-3H3
InChIKeyBBMKDHHOCHNVOE-UHFFFAOYSA-N
XLogP4.15
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methyl-N-(4-methylphenyl)propanamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methyl-N-(4-methylphenyl)propanamide (CID 20881929) is 2-(4-chlorophenoxy)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methyl-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methyl-N-(4-methylphenyl)propanamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methyl-N-(4-methylphenyl)propanamide is Cc1ccc(N(C(=O)C(C)(C)Oc2ccc(Cl)cc2)C2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methyl-N-(4-methylphenyl)propanamide?
The InChIKey is BBMKDHHOCHNVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4S/c1-15-4-8-17(9-5-15)23(18-12-13-28(25,26)14-18)20(24)21(2,3)27-19-10-6-16(22)7-11-19/h4-13,18H,14H2,1-3H3.
What are the key properties of 2-(4-chlorophenoxy)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methyl-N-(4-methylphenyl)propanamide?
2-(4-chlorophenoxy)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methyl-N-(4-methylphenyl)propanamide has a molecular weight of 419.93 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methyl-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 20881929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).