N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide

C21H24N2O4S2 — CID 20974200

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2cc(-c3csc(C)n3)ccc2C)cc1OC
InChIInChI=1S/C21H24N2O4S2/c1-14-5-7-17(18-13-28-15(2)23-18)12-21(14)29(24,25)22-10-9-16-6-8-19(26-3)20(11-16)27-4/h5-8,11-13,22H,9-10H2,1-4H3
InChIKeyHVNJYGICMVTRPD-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.97
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 20974200) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID20974200
Molecular FormulaC21H24N2O4S2
Molecular Weight432.57 g/mol
Exact Mass432.12
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2cc(-c3csc(C)n3)ccc2C)cc1OC
InChIInChI=1S/C21H24N2O4S2/c1-14-5-7-17(18-13-28-15(2)23-18)12-21(14)29(24,25)22-10-9-16-6-8-19(26-3)20(11-16)27-4/h5-8,11-13,22H,9-10H2,1-4H3
InChIKeyHVNJYGICMVTRPD-UHFFFAOYSA-N
XLogP3.97
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide (CID 20974200) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide is COc1ccc(CCNS(=O)(=O)c2cc(-c3csc(C)n3)ccc2C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is HVNJYGICMVTRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c1-14-5-7-17(18-13-28-15(2)23-18)12-21(14)29(24,25)22-10-9-16-6-8-19(26-3)20(11-16)27-4/h5-8,11-13,22H,9-10H2,1-4H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 432.57 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 20974200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).