N-(5-chloro-2,4-dimethoxyphenyl)-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylthiophene-3-sulfonamide

C18H20ClN3O4S2 — CID 53138881

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylthiophene-3-sulfonamide
SMILESCOc1cc(OC)c(NS(=O)(=O)c2cc(-c3n[nH]c(C)c3C)sc2C)cc1Cl
InChIInChI=1S/C18H20ClN3O4S2/c1-9-10(2)20-21-18(9)16-8-17(11(3)27-16)28(23,24)22-13-6-12(19)14(25-4)7-15(13)26-5/h6-8,22H,1-5H3,(H,20,21)
InChIKeyAEEMETGXAJYGTB-UHFFFAOYSA-N
MW441.96 g/mol
LogP4.53
Rot. Bonds6

About N-(5-chloro-2,4-dimethoxyphenyl)-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylthiophene-3-sulfonamide

N-(5-chloro-2,4-dimethoxyphenyl)-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylthiophene-3-sulfonamide (PubChem CID 53138881) has the molecular formula C18H20ClN3O4S2 and a molecular weight of 441.96 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylthiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylthiophene-3-sulfonamide
PubChem CID53138881
Molecular FormulaC18H20ClN3O4S2
Molecular Weight441.96 g/mol
Exact Mass441.06
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylthiophene-3-sulfonamide
SMILESCOc1cc(OC)c(NS(=O)(=O)c2cc(-c3n[nH]c(C)c3C)sc2C)cc1Cl
InChIInChI=1S/C18H20ClN3O4S2/c1-9-10(2)20-21-18(9)16-8-17(11(3)27-16)28(23,24)22-13-6-12(19)14(25-4)7-15(13)26-5/h6-8,22H,1-5H3,(H,20,21)
InChIKeyAEEMETGXAJYGTB-UHFFFAOYSA-N
XLogP4.53
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chloro-2,5-dimethoxyphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 2683826
N-(3-chloro-4-methoxyphenyl)-4-(4,5-dimethyl-1H-pyrazol-3-yl)-2,5-dimethylthiophene-3-sulfonamide
CID 50842686
5-tert-butyl-N-(5-chloro-2,4-dimethoxyphenyl)-2-methylbenzenesulfonamide
CID 7938313
N-(3,4-dimethoxyphenyl)-5-(4,5-dimethyl-1H-pyrazol-3-yl)thiophene-2-sulfonamide
CID 20947510
5-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(2-methylphenyl)thiophene-2-sulfonamide
CID 20947550
4-chloro-3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-N-(5-methyl-1H-pyrazol-3-yl)benzamide
CID 55867170
2,5-dichloro-4-methoxy-N-(2-methylphenyl)benzenesulfonamide
CID 1258973
N-(2,4-dimethoxyphenyl)-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide
CID 46396381
N-(4-chloro-2,5-dimethoxyphenyl)-2,3,5,6-tetramethylbenzenesulfonamide
CID 16644666
4-bromo-N-(4-chloro-2,5-dimethoxyphenyl)-2,5-dimethylbenzenesulfonamide
CID 171699229
5-bromo-N-(4-chloro-2,5-dimethoxyphenyl)-2-methylbenzenesulfonamide
CID 27993653
N-(4-chloro-2,5-dimethoxyphenyl)-4-ethoxy-2,5-dimethylbenzenesulfonamide
CID 1256461

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylthiophene-3-sulfonamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylthiophene-3-sulfonamide (CID 53138881) is N-(5-chloro-2,4-dimethoxyphenyl)-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylthiophene-3-sulfonamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylthiophene-3-sulfonamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylthiophene-3-sulfonamide is COc1cc(OC)c(NS(=O)(=O)c2cc(-c3n[nH]c(C)c3C)sc2C)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylthiophene-3-sulfonamide?
The InChIKey is AEEMETGXAJYGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4S2/c1-9-10(2)20-21-18(9)16-8-17(11(3)27-16)28(23,24)22-13-6-12(19)14(25-4)7-15(13)26-5/h6-8,22H,1-5H3,(H,20,21).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylthiophene-3-sulfonamide?
N-(5-chloro-2,4-dimethoxyphenyl)-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylthiophene-3-sulfonamide has a molecular weight of 441.96 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylthiophene-3-sulfonamide is sourced from PubChem (CID 53138881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).