5-[4-[2-[2-(sulfinatoamino)propyl]cyclopropyl]phenyl]-1,3-benzodioxole

C19H20NO4S- — CID 67320068

IUPAC5-[4-[2-[2-(sulfinatoamino)propyl]cyclopropyl]phenyl]-1,3-benzodioxole
SMILESCC(CC1CC1c1ccc(-c2ccc3c(c2)OCO3)cc1)NS(=O)[O-]
InChIInChI=1S/C19H21NO4S/c1-12(20-25(21)22)8-16-9-17(16)14-4-2-13(3-5-14)15-6-7-18-19(10-15)24-11-23-18/h2-7,10,12,16-17,20H,8-9,11H2,1H3,(H,21,22)/p-1
InChIKeyJIMYPVQLCOMVBB-UHFFFAOYSA-M
MW358.44 g/mol
LogP3.35
Rot. Bonds6

About 5-[4-[2-[2-(sulfinatoamino)propyl]cyclopropyl]phenyl]-1,3-benzodioxole

5-[4-[2-[2-(sulfinatoamino)propyl]cyclopropyl]phenyl]-1,3-benzodioxole (PubChem CID 67320068) has the molecular formula C19H20NO4S- and a molecular weight of 358.44 g/mol. Its IUPAC name is 5-[4-[2-[2-(sulfinatoamino)propyl]cyclopropyl]phenyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[4-[2-[2-(sulfinatoamino)propyl]cyclopropyl]phenyl]-1,3-benzodioxole
PubChem CID67320068
Molecular FormulaC19H20NO4S-
Molecular Weight358.44 g/mol
Exact Mass358.11
IUPAC Name5-[4-[2-[2-(sulfinatoamino)propyl]cyclopropyl]phenyl]-1,3-benzodioxole
SMILESCC(CC1CC1c1ccc(-c2ccc3c(c2)OCO3)cc1)NS(=O)[O-]
InChIInChI=1S/C19H21NO4S/c1-12(20-25(21)22)8-16-9-17(16)14-4-2-13(3-5-14)15-6-7-18-19(10-15)24-11-23-18/h2-7,10,12,16-17,20H,8-9,11H2,1H3,(H,21,22)/p-1
InChIKeyJIMYPVQLCOMVBB-UHFFFAOYSA-M
XLogP3.35
TPSA70.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methylpropan-1-amine
CID 62713176
[2-(1,3-benzodioxol-5-yl)cyclopropyl]methanamine
CID 62709080
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide
CID 171432447
5-(1,3-benzodioxol-5-yl)-N-propan-2-ylpyrimidin-2-amine
CID 116977203
N-cyclopropyl-N-propan-2-yl-1,3-benzodioxole-5-sulfonamide
CID 110872894
1-[3-(1,3-benzodioxol-5-yl)phenyl]-N-methylethanamine
CID 82540311
5-(3-nitrophenyl)-1,3-benzodioxole
CID 71197366
N-[(1S,4R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxycyclohex-2-en-1-yl]acetamide
CID 101462622
(2R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-2,6-di(propan-2-yl)oxan-4-amine
CID 125433840
3-(1,3-benzodioxol-5-yl)-N-(1-methoxypropan-2-yl)benzamide
CID 118785915
5-amino-3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
CID 82360731
2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonylacetic acid
CID 515141

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[2-(sulfinatoamino)propyl]cyclopropyl]phenyl]-1,3-benzodioxole?
The IUPAC name of 5-[4-[2-[2-(sulfinatoamino)propyl]cyclopropyl]phenyl]-1,3-benzodioxole (CID 67320068) is 5-[4-[2-[2-(sulfinatoamino)propyl]cyclopropyl]phenyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[4-[2-[2-(sulfinatoamino)propyl]cyclopropyl]phenyl]-1,3-benzodioxole?
The canonical SMILES for 5-[4-[2-[2-(sulfinatoamino)propyl]cyclopropyl]phenyl]-1,3-benzodioxole is CC(CC1CC1c1ccc(-c2ccc3c(c2)OCO3)cc1)NS(=O)[O-].
What is the InChIKey of 5-[4-[2-[2-(sulfinatoamino)propyl]cyclopropyl]phenyl]-1,3-benzodioxole?
The InChIKey is JIMYPVQLCOMVBB-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21NO4S/c1-12(20-25(21)22)8-16-9-17(16)14-4-2-13(3-5-14)15-6-7-18-19(10-15)24-11-23-18/h2-7,10,12,16-17,20H,8-9,11H2,1H3,(H,21,22)/p-1.
What are the key properties of 5-[4-[2-[2-(sulfinatoamino)propyl]cyclopropyl]phenyl]-1,3-benzodioxole?
5-[4-[2-[2-(sulfinatoamino)propyl]cyclopropyl]phenyl]-1,3-benzodioxole has a molecular weight of 358.44 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[2-(sulfinatoamino)propyl]cyclopropyl]phenyl]-1,3-benzodioxole is sourced from PubChem (CID 67320068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).