N-(1,3-benzodioxol-5-ylmethyl)-5-(2-ethyl-1,3-thiazol-4-yl)-2-methylthiophene-3-sulfonamide

C18H18N2O4S3 — CID 53139177

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-(2-ethyl-1,3-thiazol-4-yl)-2-methylthiophene-3-sulfonamide
SMILESCCc1nc(-c2cc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c(C)s2)cs1
InChIInChI=1S/C18H18N2O4S3/c1-3-18-20-13(9-25-18)16-7-17(11(2)26-16)27(21,22)19-8-12-4-5-14-15(6-12)24-10-23-14/h4-7,9,19H,3,8,10H2,1-2H3
InChIKeyKCRFNVABRWVSTE-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.95
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-5-(2-ethyl-1,3-thiazol-4-yl)-2-methylthiophene-3-sulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-5-(2-ethyl-1,3-thiazol-4-yl)-2-methylthiophene-3-sulfonamide (PubChem CID 53139177) has the molecular formula C18H18N2O4S3 and a molecular weight of 422.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-(2-ethyl-1,3-thiazol-4-yl)-2-methylthiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-(2-ethyl-1,3-thiazol-4-yl)-2-methylthiophene-3-sulfonamide
PubChem CID53139177
Molecular FormulaC18H18N2O4S3
Molecular Weight422.55 g/mol
Exact Mass422.04
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-(2-ethyl-1,3-thiazol-4-yl)-2-methylthiophene-3-sulfonamide
SMILESCCc1nc(-c2cc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c(C)s2)cs1
InChIInChI=1S/C18H18N2O4S3/c1-3-18-20-13(9-25-18)16-7-17(11(2)26-16)27(21,22)19-8-12-4-5-14-15(6-12)24-10-23-14/h4-7,9,19H,3,8,10H2,1-2H3
InChIKeyKCRFNVABRWVSTE-UHFFFAOYSA-N
XLogP3.95
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylthiophene-3-sulfonamide
CID 39791888
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 50822110
2-methyl-N-[(3-methylphenyl)methyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-3-sulfonamide
CID 53139174
N-(1,3-benzodioxol-5-ylmethyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide
CID 50821350
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-ethylbenzenesulfonamide
CID 5011448
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2,4-dimethylbenzenesulfonamide
CID 1327872
N-(1,3-benzodioxol-5-ylmethyl)quinoline-8-sulfonamide
CID 2056026
1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide
CID 43845502
N-(1,3-benzodioxol-5-ylmethyl)methanesulfonamide
CID 591044
N-(1,3-benzodioxol-5-ylmethyl)-5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)thiophene-2-sulfonamide
CID 58808742
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxybenzenesulfonamide
CID 51169759

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(2-ethyl-1,3-thiazol-4-yl)-2-methylthiophene-3-sulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(2-ethyl-1,3-thiazol-4-yl)-2-methylthiophene-3-sulfonamide (CID 53139177) is N-(1,3-benzodioxol-5-ylmethyl)-5-(2-ethyl-1,3-thiazol-4-yl)-2-methylthiophene-3-sulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-(2-ethyl-1,3-thiazol-4-yl)-2-methylthiophene-3-sulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-(2-ethyl-1,3-thiazol-4-yl)-2-methylthiophene-3-sulfonamide is CCc1nc(-c2cc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c(C)s2)cs1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-(2-ethyl-1,3-thiazol-4-yl)-2-methylthiophene-3-sulfonamide?
The InChIKey is KCRFNVABRWVSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S3/c1-3-18-20-13(9-25-18)16-7-17(11(2)26-16)27(21,22)19-8-12-4-5-14-15(6-12)24-10-23-14/h4-7,9,19H,3,8,10H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-(2-ethyl-1,3-thiazol-4-yl)-2-methylthiophene-3-sulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-(2-ethyl-1,3-thiazol-4-yl)-2-methylthiophene-3-sulfonamide has a molecular weight of 422.55 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-(2-ethyl-1,3-thiazol-4-yl)-2-methylthiophene-3-sulfonamide is sourced from PubChem (CID 53139177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).