N-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)sulfonylcyclopropane-1-carboxamide

C17H14ClNO5S — CID 3236791

IUPACN-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)sulfonylcyclopropane-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H14ClNO5S/c18-11-1-4-13(5-2-11)25(21,22)17(7-8-17)16(20)19-12-3-6-14-15(9-12)24-10-23-14/h1-6,9H,7-8,10H2,(H,19,20)
InChIKeyYNMZPCKQLKVAMM-UHFFFAOYSA-N
MW379.82 g/mol
LogP3.01
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)sulfonylcyclopropane-1-carboxamide

N-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)sulfonylcyclopropane-1-carboxamide (PubChem CID 3236791) has the molecular formula C17H14ClNO5S and a molecular weight of 379.82 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)sulfonylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)sulfonylcyclopropane-1-carboxamide
PubChem CID3236791
Molecular FormulaC17H14ClNO5S
Molecular Weight379.82 g/mol
Exact Mass379.03
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)sulfonylcyclopropane-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H14ClNO5S/c18-11-1-4-13(5-2-11)25(21,22)17(7-8-17)16(20)19-12-3-6-14-15(9-12)24-10-23-14/h1-6,9H,7-8,10H2,(H,19,20)
InChIKeyYNMZPCKQLKVAMM-UHFFFAOYSA-N
XLogP3.01
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.82
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'misc_cyclopropane(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)sulfonylcyclopropane-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)sulfonylcyclopropane-1-carboxamide (CID 3236791) is N-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)sulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)sulfonylcyclopropane-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)sulfonylcyclopropane-1-carboxamide is O=C(Nc1ccc2c(c1)OCO2)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)sulfonylcyclopropane-1-carboxamide?
The InChIKey is YNMZPCKQLKVAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO5S/c18-11-1-4-13(5-2-11)25(21,22)17(7-8-17)16(20)19-12-3-6-14-15(9-12)24-10-23-14/h1-6,9H,7-8,10H2,(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)sulfonylcyclopropane-1-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)sulfonylcyclopropane-1-carboxamide has a molecular weight of 379.82 g/mol, XLogP of 3.01, 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)-1-(4-chlorophenyl)sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 3236791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).