2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropan-1-amine

C16H15NO4S — CID 102569502

IUPAC2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropan-1-amine
SMILESNC1C(c2ccc3c(c2)OCO3)C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H15NO4S/c17-15-14(10-6-7-12-13(8-10)21-9-20-12)16(15)22(18,19)11-4-2-1-3-5-11/h1-8,14-16H,9,17H2
InChIKeyQDGHABKKIPLKIS-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.68
Rot. Bonds3

About 2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropan-1-amine

2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropan-1-amine (PubChem CID 102569502) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropan-1-amine.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropan-1-amine
PubChem CID102569502
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropan-1-amine
SMILESNC1C(c2ccc3c(c2)OCO3)C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H15NO4S/c17-15-14(10-6-7-12-13(8-10)21-9-20-12)16(15)22(18,19)11-4-2-1-3-5-11/h1-8,14-16H,9,17H2
InChIKeyQDGHABKKIPLKIS-UHFFFAOYSA-N
XLogP1.68
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile
CID 124747486
2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropan-1-amine
CID 102569467
(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropan-1-amine
CID 124745711
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid
CID 124745232
(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 124745046
1-(aminomethyl)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 102569487
(1S,2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile
CID 124747114
(1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-cyanocyclopropane-1-carboxylic acid
CID 124747866
[2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropyl]methanamine
CID 102569457
[2-(1,3-benzodioxol-5-yl)-3-methylsulfonylcyclopropyl]methanol
CID 102569426
(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropane-1-carboxylic acid
CID 124744844
(1R,3aR,4S,6aS)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 92542340

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropan-1-amine?
The IUPAC name of 2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropan-1-amine (CID 102569502) is 2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropan-1-amine.
What is the SMILES notation for 2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropan-1-amine?
The canonical SMILES for 2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropan-1-amine is NC1C(c2ccc3c(c2)OCO3)C1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropan-1-amine?
The InChIKey is QDGHABKKIPLKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c17-15-14(10-6-7-12-13(8-10)21-9-20-12)16(15)22(18,19)11-4-2-1-3-5-11/h1-8,14-16H,9,17H2.
What are the key properties of 2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropan-1-amine?
2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropan-1-amine has a molecular weight of 317.37 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropan-1-amine is sourced from PubChem (CID 102569502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).