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

C18H17NO5S — CID 5309584

IUPACN-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)C2(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C18H17NO5S/c1-12-2-5-14(6-3-12)25(21,22)18(8-9-18)17(20)19-13-4-7-15-16(10-13)24-11-23-15/h2-7,10H,8-9,11H2,1H3,(H,19,20)
InChIKeyUGCIEHXSXROIPO-UHFFFAOYSA-N
MW359.40 g/mol
LogP2.67
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxamide (PubChem CID 5309584) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxamide
PubChem CID5309584
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)C2(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C18H17NO5S/c1-12-2-5-14(6-3-12)25(21,22)18(8-9-18)17(20)19-13-4-7-15-16(10-13)24-11-23-15/h2-7,10H,8-9,11H2,1H3,(H,19,20)
InChIKeyUGCIEHXSXROIPO-UHFFFAOYSA-N
XLogP2.67
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.67
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-methylphenyl)sulfonylcyclopropane-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxamide (CID 5309584) is N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxamide is Cc1ccc(S(=O)(=O)C2(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxamide?
The InChIKey is UGCIEHXSXROIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S/c1-12-2-5-14(6-3-12)25(21,22)18(8-9-18)17(20)19-13-4-7-15-16(10-13)24-11-23-15/h2-7,10H,8-9,11H2,1H3,(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxamide has a molecular weight of 359.40 g/mol, XLogP of 2.67, 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-methylphenyl)sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 5309584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).