N-[[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)thiophen-2-yl]methyl]-2-methylpropane-2-sulfonamide

C21H20Cl3NO2S2 — CID 69062229

IUPACN-[[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)thiophen-2-yl]methyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NCc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C21H20Cl3NO2S2/c1-21(2,3)29(26,27)25-12-16-11-18(13-4-6-14(22)7-5-13)20(28-16)17-9-8-15(23)10-19(17)24/h4-11,25H,12H2,1-3H3
InChIKeyYITLQQPPKIXJRR-UHFFFAOYSA-N
MW488.89 g/mol
LogP7.26
Rot. Bonds5

About N-[[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)thiophen-2-yl]methyl]-2-methylpropane-2-sulfonamide

N-[[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)thiophen-2-yl]methyl]-2-methylpropane-2-sulfonamide (PubChem CID 69062229) has the molecular formula C21H20Cl3NO2S2 and a molecular weight of 488.89 g/mol. Its IUPAC name is N-[[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)thiophen-2-yl]methyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)thiophen-2-yl]methyl]-2-methylpropane-2-sulfonamide
PubChem CID69062229
Molecular FormulaC21H20Cl3NO2S2
Molecular Weight488.89 g/mol
Exact Mass487.00
IUPAC NameN-[[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)thiophen-2-yl]methyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NCc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C21H20Cl3NO2S2/c1-21(2,3)29(26,27)25-12-16-11-18(13-4-6-14(22)7-5-13)20(28-16)17-9-8-15(23)10-19(17)24/h4-11,25H,12H2,1-3H3
InChIKeyYITLQQPPKIXJRR-UHFFFAOYSA-N
XLogP7.26
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.89
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)thiophen-2-yl]methyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)thiophen-2-yl]methyl]-2-methylpropane-2-sulfonamide (CID 69062229) is N-[[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)thiophen-2-yl]methyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)thiophen-2-yl]methyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)thiophen-2-yl]methyl]-2-methylpropane-2-sulfonamide is CC(C)(C)S(=O)(=O)NCc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)s1.
What is the InChIKey of N-[[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)thiophen-2-yl]methyl]-2-methylpropane-2-sulfonamide?
The InChIKey is YITLQQPPKIXJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl3NO2S2/c1-21(2,3)29(26,27)25-12-16-11-18(13-4-6-14(22)7-5-13)20(28-16)17-9-8-15(23)10-19(17)24/h4-11,25H,12H2,1-3H3.
What are the key properties of N-[[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)thiophen-2-yl]methyl]-2-methylpropane-2-sulfonamide?
N-[[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)thiophen-2-yl]methyl]-2-methylpropane-2-sulfonamide has a molecular weight of 488.89 g/mol, XLogP of 7.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)thiophen-2-yl]methyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 69062229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).