4-[(3-cyclopropyl-7-oxa-2-azaspiro[3.5]nonan-2-yl)sulfonyl]aniline

C16H22N2O3S — CID 132971187

IUPAC4-[(3-cyclopropyl-7-oxa-2-azaspiro[3.5]nonan-2-yl)sulfonyl]aniline
SMILESNc1ccc(S(=O)(=O)N2CC3(CCOCC3)C2C2CC2)cc1
InChIInChI=1S/C16H22N2O3S/c17-13-3-5-14(6-4-13)22(19,20)18-11-16(7-9-21-10-8-16)15(18)12-1-2-12/h3-6,12,15H,1-2,7-11,17H2
InChIKeyWSHBCPZTTAZBJH-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.85
Rot. Bonds3

About 4-[(3-cyclopropyl-7-oxa-2-azaspiro[3.5]nonan-2-yl)sulfonyl]aniline

4-[(3-cyclopropyl-7-oxa-2-azaspiro[3.5]nonan-2-yl)sulfonyl]aniline (PubChem CID 132971187) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 4-[(3-cyclopropyl-7-oxa-2-azaspiro[3.5]nonan-2-yl)sulfonyl]aniline.

Molecular Properties

Compound Name4-[(3-cyclopropyl-7-oxa-2-azaspiro[3.5]nonan-2-yl)sulfonyl]aniline
PubChem CID132971187
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name4-[(3-cyclopropyl-7-oxa-2-azaspiro[3.5]nonan-2-yl)sulfonyl]aniline
SMILESNc1ccc(S(=O)(=O)N2CC3(CCOCC3)C2C2CC2)cc1
InChIInChI=1S/C16H22N2O3S/c17-13-3-5-14(6-4-13)22(19,20)18-11-16(7-9-21-10-8-16)15(18)12-1-2-12/h3-6,12,15H,1-2,7-11,17H2
InChIKeyWSHBCPZTTAZBJH-UHFFFAOYSA-N
XLogP1.85
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopropyl-2-(5-methylfuran-2-yl)sulfonyl-7-oxa-2-azaspiro[3.5]nonane
CID 138993694
4-(4,4-dimethylpiperidin-1-yl)sulfonylaniline
CID 62935826
4-(6-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)aniline
CID 86790752
4-(3-cyclopentylpyrrolidin-1-yl)sulfonylaniline
CID 139013801
4-[[4-(4-aminophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]aniline
CID 59565071
4-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline
CID 50936527
4-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline
CID 104600089
4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonylaniline
CID 2052130
4-(2,6-dimethylpiperidin-1-yl)sulfonylaniline
CID 2920428
[1-(4-morpholin-4-ylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988531
2-[4-(trifluoromethyl)phenyl]sulfonyl-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 138809601
1-(4-methylsulfonylphenyl)sulfonyl-2-(oxan-4-yl)pyrrolidine
CID 127756095

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclopropyl-7-oxa-2-azaspiro[3.5]nonan-2-yl)sulfonyl]aniline?
The IUPAC name of 4-[(3-cyclopropyl-7-oxa-2-azaspiro[3.5]nonan-2-yl)sulfonyl]aniline (CID 132971187) is 4-[(3-cyclopropyl-7-oxa-2-azaspiro[3.5]nonan-2-yl)sulfonyl]aniline.
What is the SMILES notation for 4-[(3-cyclopropyl-7-oxa-2-azaspiro[3.5]nonan-2-yl)sulfonyl]aniline?
The canonical SMILES for 4-[(3-cyclopropyl-7-oxa-2-azaspiro[3.5]nonan-2-yl)sulfonyl]aniline is Nc1ccc(S(=O)(=O)N2CC3(CCOCC3)C2C2CC2)cc1.
What is the InChIKey of 4-[(3-cyclopropyl-7-oxa-2-azaspiro[3.5]nonan-2-yl)sulfonyl]aniline?
The InChIKey is WSHBCPZTTAZBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c17-13-3-5-14(6-4-13)22(19,20)18-11-16(7-9-21-10-8-16)15(18)12-1-2-12/h3-6,12,15H,1-2,7-11,17H2.
What are the key properties of 4-[(3-cyclopropyl-7-oxa-2-azaspiro[3.5]nonan-2-yl)sulfonyl]aniline?
4-[(3-cyclopropyl-7-oxa-2-azaspiro[3.5]nonan-2-yl)sulfonyl]aniline has a molecular weight of 322.43 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclopropyl-7-oxa-2-azaspiro[3.5]nonan-2-yl)sulfonyl]aniline is sourced from PubChem (CID 132971187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).