N-[1-(4-methylphenyl)sulfonylpropan-2-yl]spiro[3.4]octan-3-amine

C18H27NO2S — CID 136535303

IUPACN-[1-(4-methylphenyl)sulfonylpropan-2-yl]spiro[3.4]octan-3-amine
SMILESCc1ccc(S(=O)(=O)CC(C)NC2CCC23CCCC3)cc1
InChIInChI=1S/C18H27NO2S/c1-14-5-7-16(8-6-14)22(20,21)13-15(2)19-17-9-12-18(17)10-3-4-11-18/h5-8,15,17,19H,3-4,9-13H2,1-2H3
InChIKeyUDWPCCDEHUZNNF-UHFFFAOYSA-N
MW321.49 g/mol
LogP3.47
Rot. Bonds5

About N-[1-(4-methylphenyl)sulfonylpropan-2-yl]spiro[3.4]octan-3-amine

N-[1-(4-methylphenyl)sulfonylpropan-2-yl]spiro[3.4]octan-3-amine (PubChem CID 136535303) has the molecular formula C18H27NO2S and a molecular weight of 321.49 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)sulfonylpropan-2-yl]spiro[3.4]octan-3-amine.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)sulfonylpropan-2-yl]spiro[3.4]octan-3-amine
PubChem CID136535303
Molecular FormulaC18H27NO2S
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC NameN-[1-(4-methylphenyl)sulfonylpropan-2-yl]spiro[3.4]octan-3-amine
SMILESCc1ccc(S(=O)(=O)CC(C)NC2CCC23CCCC3)cc1
InChIInChI=1S/C18H27NO2S/c1-14-5-7-16(8-6-14)22(20,21)13-15(2)19-17-9-12-18(17)10-3-4-11-18/h5-8,15,17,19H,3-4,9-13H2,1-2H3
InChIKeyUDWPCCDEHUZNNF-UHFFFAOYSA-N
XLogP3.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)sulfonylpropan-2-yl]spiro[3.4]octan-3-amine?
The IUPAC name of N-[1-(4-methylphenyl)sulfonylpropan-2-yl]spiro[3.4]octan-3-amine (CID 136535303) is N-[1-(4-methylphenyl)sulfonylpropan-2-yl]spiro[3.4]octan-3-amine.
What is the SMILES notation for N-[1-(4-methylphenyl)sulfonylpropan-2-yl]spiro[3.4]octan-3-amine?
The canonical SMILES for N-[1-(4-methylphenyl)sulfonylpropan-2-yl]spiro[3.4]octan-3-amine is Cc1ccc(S(=O)(=O)CC(C)NC2CCC23CCCC3)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)sulfonylpropan-2-yl]spiro[3.4]octan-3-amine?
The InChIKey is UDWPCCDEHUZNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2S/c1-14-5-7-16(8-6-14)22(20,21)13-15(2)19-17-9-12-18(17)10-3-4-11-18/h5-8,15,17,19H,3-4,9-13H2,1-2H3.
What are the key properties of N-[1-(4-methylphenyl)sulfonylpropan-2-yl]spiro[3.4]octan-3-amine?
N-[1-(4-methylphenyl)sulfonylpropan-2-yl]spiro[3.4]octan-3-amine has a molecular weight of 321.49 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)sulfonylpropan-2-yl]spiro[3.4]octan-3-amine is sourced from PubChem (CID 136535303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).