N-(1,3-benzodioxol-5-yl)-4-pyrrolidin-1-ylsulfonylbenzamide

C18H18N2O5S — CID 1164175

IUPACN-(1,3-benzodioxol-5-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H18N2O5S/c21-18(19-14-5-8-16-17(11-14)25-12-24-16)13-3-6-15(7-4-13)26(22,23)20-9-1-2-10-20/h3-8,11H,1-2,9-10,12H2,(H,19,21)
InChIKeySMXQHJQPYPKBFZ-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.45
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-4-pyrrolidin-1-ylsulfonylbenzamide

N-(1,3-benzodioxol-5-yl)-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 1164175) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID1164175
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H18N2O5S/c21-18(19-14-5-8-16-17(11-14)25-12-24-16)13-3-6-15(7-4-13)26(22,23)20-9-1-2-10-20/h3-8,11H,1-2,9-10,12H2,(H,19,21)
InChIKeySMXQHJQPYPKBFZ-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-(1,3-benzodioxol-5-yl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-pyrrolidin-1-ylsulfonylbenzamide (CID 1164175) is N-(1,3-benzodioxol-5-yl)-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-pyrrolidin-1-ylsulfonylbenzamide is O=C(Nc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is SMXQHJQPYPKBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c21-18(19-14-5-8-16-17(11-14)25-12-24-16)13-3-6-15(7-4-13)26(22,23)20-9-1-2-10-20/h3-8,11H,1-2,9-10,12H2,(H,19,21).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-pyrrolidin-1-ylsulfonylbenzamide?
N-(1,3-benzodioxol-5-yl)-4-pyrrolidin-1-ylsulfonylbenzamide 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-(1,3-benzodioxol-5-yl)-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 1164175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).