N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)sulfonyl-methylamino]thiophene-2-carboxamide

C21H20N2O6S2 — CID 46391702

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)sulfonyl-methylamino]thiophene-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccsc2C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H20N2O6S2/c1-23(31(25,26)16-6-4-15(27-2)5-7-16)17-9-10-30-20(17)21(24)22-12-14-3-8-18-19(11-14)29-13-28-18/h3-11H,12-13H2,1-2H3,(H,22,24)
InChIKeyFFPIIJWDPYETTI-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.24
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)sulfonyl-methylamino]thiophene-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)sulfonyl-methylamino]thiophene-2-carboxamide (PubChem CID 46391702) has the molecular formula C21H20N2O6S2 and a molecular weight of 460.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)sulfonyl-methylamino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)sulfonyl-methylamino]thiophene-2-carboxamide
PubChem CID46391702
Molecular FormulaC21H20N2O6S2
Molecular Weight460.53 g/mol
Exact Mass460.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)sulfonyl-methylamino]thiophene-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccsc2C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H20N2O6S2/c1-23(31(25,26)16-6-4-15(27-2)5-7-16)17-9-10-30-20(17)21(24)22-12-14-3-8-18-19(11-14)29-13-28-18/h3-11H,12-13H2,1-2H3,(H,22,24)
InChIKeyFFPIIJWDPYETTI-UHFFFAOYSA-N
XLogP3.24
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-methoxyphenyl)methyl]-3-[methyl-(4-methylphenyl)sulfonylamino]thiophene-2-carboxamide
CID 46391674
N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzamide
CID 126307592
N-[(4-ethylphenyl)methyl]-3-[methyl-(4-methylphenyl)sulfonylamino]thiophene-2-carboxamide
CID 46391672
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 126325883
N-(1,3-benzodioxol-5-ylmethyl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 2477773
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 30882836
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)oxamide
CID 4037055
5-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353635
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84555699
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide
CID 126392238
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,3-dimethyl-2-oxoazetidin-1-yl)thiophene-2-carboxamide
CID 3710460
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-methoxyphenyl)ethylamino]propanamide
CID 109022582

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)sulfonyl-methylamino]thiophene-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)sulfonyl-methylamino]thiophene-2-carboxamide (CID 46391702) is N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)sulfonyl-methylamino]thiophene-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)sulfonyl-methylamino]thiophene-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)sulfonyl-methylamino]thiophene-2-carboxamide is COc1ccc(S(=O)(=O)N(C)c2ccsc2C(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)sulfonyl-methylamino]thiophene-2-carboxamide?
The InChIKey is FFPIIJWDPYETTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6S2/c1-23(31(25,26)16-6-4-15(27-2)5-7-16)17-9-10-30-20(17)21(24)22-12-14-3-8-18-19(11-14)29-13-28-18/h3-11H,12-13H2,1-2H3,(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)sulfonyl-methylamino]thiophene-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)sulfonyl-methylamino]thiophene-2-carboxamide has a molecular weight of 460.53 g/mol, XLogP of 3.24, 7 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)-3-[(4-methoxyphenyl)sulfonyl-methylamino]thiophene-2-carboxamide is sourced from PubChem (CID 46391702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).