N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide

C20H22N2O6S — CID 9390241

IUPACN-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
SMILESCCOc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C20H22N2O6S/c1-2-26-17-8-6-15(12-19(17)29(24,25)22-9-3-4-10-22)21-20(23)14-5-7-16-18(11-14)28-13-27-16/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,21,23)
InChIKeyKFVDEVSIDFZGGP-UHFFFAOYSA-N
MW418.47 g/mol
LogP2.85
Rot. Bonds6

About N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide

N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 9390241) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
PubChem CID9390241
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC NameN-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
SMILESCCOc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C20H22N2O6S/c1-2-26-17-8-6-15(12-19(17)29(24,25)22-9-3-4-10-22)21-20(23)14-5-7-16-18(11-14)28-13-27-16/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,21,23)
InChIKeyKFVDEVSIDFZGGP-UHFFFAOYSA-N
XLogP2.85
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)naphthalene-2-carboxamide
CID 26189255
N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 30487868
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-4-ethylbenzamide
CID 26795599
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide
CID 71904754
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-4-(methoxymethyl)benzamide
CID 8624161
2-chloro-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)pyridine-4-carboxamide
CID 32696205
N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-fluorobenzamide
CID 7589957
N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-methoxybenzamide
CID 7589948
4-chloro-N-(3,4-diethoxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 42090593
N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 27896838
4-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide
CID 25445526
3,4-dimethoxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 26174301

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide (CID 9390241) is N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide is CCOc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is KFVDEVSIDFZGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-2-26-17-8-6-15(12-19(17)29(24,25)22-9-3-4-10-22)21-20(23)14-5-7-16-18(11-14)28-13-27-16/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,21,23).
What are the key properties of N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide?
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 418.47 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 9390241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).