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

C18H18N2O5S — CID 5145715

IUPACN-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O5S/c21-18(13-6-7-16-17(10-13)25-12-24-16)19-14-4-3-5-15(11-14)26(22,23)20-8-1-2-9-20/h3-7,10-11H,1-2,8-9,12H2,(H,19,21)
InChIKeyYXKSPPTZMGGTFN-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.45
Rot. Bonds4

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

N-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 5145715) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is N-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
PubChem CID5145715
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC NameN-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O5S/c21-18(13-6-7-16-17(10-13)25-12-24-16)19-14-4-3-5-15(11-14)26(22,23)20-8-1-2-9-20/h3-7,10-11H,1-2,8-9,12H2,(H,19,21)
InChIKeyYXKSPPTZMGGTFN-UHFFFAOYSA-N
XLogP2.45
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide (CID 5145715) is N-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide is O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is YXKSPPTZMGGTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c21-18(13-6-7-16-17(10-13)25-12-24-16)19-14-4-3-5-15(11-14)26(22,23)20-8-1-2-9-20/h3-7,10-11H,1-2,8-9,12H2,(H,19,21).
What are the key properties of N-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide?
N-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 374.42 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 5145715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).