4-tert-butyl-N-(3-chlorophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzamide

C21H22ClNO3S — CID 43954685

IUPAC4-tert-butyl-N-(3-chlorophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)N(c2cccc(Cl)c2)C2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C21H22ClNO3S/c1-21(2,3)16-9-7-15(8-10-16)20(24)23(18-6-4-5-17(22)13-18)19-11-12-27(25,26)14-19/h4-13,19H,14H2,1-3H3
InChIKeyMUNKCNHYKRBZFL-UHFFFAOYSA-N
MW403.93 g/mol
LogP4.59
Rot. Bonds3

About 4-tert-butyl-N-(3-chlorophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzamide

4-tert-butyl-N-(3-chlorophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzamide (PubChem CID 43954685) has the molecular formula C21H22ClNO3S and a molecular weight of 403.93 g/mol. Its IUPAC name is 4-tert-butyl-N-(3-chlorophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(3-chlorophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzamide
PubChem CID43954685
Molecular FormulaC21H22ClNO3S
Molecular Weight403.93 g/mol
Exact Mass403.10
IUPAC Name4-tert-butyl-N-(3-chlorophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)N(c2cccc(Cl)c2)C2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C21H22ClNO3S/c1-21(2,3)16-9-7-15(8-10-16)20(24)23(18-6-4-5-17(22)13-18)19-11-12-27(25,26)14-19/h4-13,19H,14H2,1-3H3
InChIKeyMUNKCNHYKRBZFL-UHFFFAOYSA-N
XLogP4.59
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.93
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-tert-butyl-N-(3-chlorophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(3-chlorophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzamide?
The IUPAC name of 4-tert-butyl-N-(3-chlorophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzamide (CID 43954685) is 4-tert-butyl-N-(3-chlorophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(3-chlorophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(3-chlorophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzamide is CC(C)(C)c1ccc(C(=O)N(c2cccc(Cl)c2)C2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of 4-tert-butyl-N-(3-chlorophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzamide?
The InChIKey is MUNKCNHYKRBZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3S/c1-21(2,3)16-9-7-15(8-10-16)20(24)23(18-6-4-5-17(22)13-18)19-11-12-27(25,26)14-19/h4-13,19H,14H2,1-3H3.
What are the key properties of 4-tert-butyl-N-(3-chlorophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzamide?
4-tert-butyl-N-(3-chlorophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzamide has a molecular weight of 403.93 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(3-chlorophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzamide is sourced from PubChem (CID 43954685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).