N-(4-methylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine

C15H21NO3S2 — CID 79902139

IUPACN-(4-methylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESCS(=O)(=O)c1ccc(NC2CCOC3(CCSC3)C2)cc1
InChIInChI=1S/C15H21NO3S2/c1-21(17,18)14-4-2-12(3-5-14)16-13-6-8-19-15(10-13)7-9-20-11-15/h2-5,13,16H,6-11H2,1H3
InChIKeyZGGMGNCDQJYIAP-UHFFFAOYSA-N
MW327.47 g/mol
LogP2.56
Rot. Bonds3

About N-(4-methylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine

N-(4-methylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine (PubChem CID 79902139) has the molecular formula C15H21NO3S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is N-(4-methylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine.

Molecular Properties

Compound NameN-(4-methylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
PubChem CID79902139
Molecular FormulaC15H21NO3S2
Molecular Weight327.47 g/mol
Exact Mass327.10
IUPAC NameN-(4-methylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESCS(=O)(=O)c1ccc(NC2CCOC3(CCSC3)C2)cc1
InChIInChI=1S/C15H21NO3S2/c1-21(17,18)14-4-2-12(3-5-14)16-13-6-8-19-15(10-13)7-9-20-11-15/h2-5,13,16H,6-11H2,1H3
InChIKeyZGGMGNCDQJYIAP-UHFFFAOYSA-N
XLogP2.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methylsulfonylphenyl)-5-oxaspiro[3.5]nonan-8-amine
CID 79898235
N-(4-bromophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897787
N-(4-iodophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897657
N-(4-ethylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897869
4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)benzamide
CID 79897402
N-(3-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897455
N-(4-chloro-3-methoxyphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 107621556
(5R,9R)-N-(2-ethylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 125138409
2-chloro-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)benzonitrile
CID 79898190
2-nitro-5-[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]benzonitrile
CID 124603955
N-(2-tert-butylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79900190
N-(2-fluoro-5-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897505

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The IUPAC name of N-(4-methylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine (CID 79902139) is N-(4-methylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine.
What is the SMILES notation for N-(4-methylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The canonical SMILES for N-(4-methylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine is CS(=O)(=O)c1ccc(NC2CCOC3(CCSC3)C2)cc1.
What is the InChIKey of N-(4-methylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The InChIKey is ZGGMGNCDQJYIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S2/c1-21(17,18)14-4-2-12(3-5-14)16-13-6-8-19-15(10-13)7-9-20-11-15/h2-5,13,16H,6-11H2,1H3.
What are the key properties of N-(4-methylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine?
N-(4-methylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine has a molecular weight of 327.47 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine is sourced from PubChem (CID 79902139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).