(5R,9R)-N-(2-ethylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine

C16H23NO3S2 — CID 125138409

IUPAC(5R,9R)-N-(2-ethylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESCCS(=O)(=O)c1ccccc1N[C@@H]1CCO[C@@]2(CCSC2)C1
InChIInChI=1S/C16H23NO3S2/c1-2-22(18,19)15-6-4-3-5-14(15)17-13-7-9-20-16(11-13)8-10-21-12-16/h3-6,13,17H,2,7-12H2,1H3/t13-,16+/m1/s1
InChIKeyZXVXPYWVEBXCNK-CJNGLKHVSA-N
MW341.50 g/mol
LogP2.95
Rot. Bonds4

About (5R,9R)-N-(2-ethylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine

(5R,9R)-N-(2-ethylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine (PubChem CID 125138409) has the molecular formula C16H23NO3S2 and a molecular weight of 341.50 g/mol. Its IUPAC name is (5R,9R)-N-(2-ethylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine.

Molecular Properties

Compound Name(5R,9R)-N-(2-ethylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
PubChem CID125138409
Molecular FormulaC16H23NO3S2
Molecular Weight341.50 g/mol
Exact Mass341.11
IUPAC Name(5R,9R)-N-(2-ethylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESCCS(=O)(=O)c1ccccc1N[C@@H]1CCO[C@@]2(CCSC2)C1
InChIInChI=1S/C16H23NO3S2/c1-2-22(18,19)15-6-4-3-5-14(15)17-13-7-9-20-16(11-13)8-10-21-12-16/h3-6,13,17H,2,7-12H2,1H3/t13-,16+/m1/s1
InChIKeyZXVXPYWVEBXCNK-CJNGLKHVSA-N
XLogP2.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-tert-butylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79900190
N-(4-bromo-2-ethylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 81293067
N-(2-ethylsulfonylphenyl)oxan-4-amine
CID 43610395
N-(4-ethylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897869
N-(2-fluoro-5-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897505
N-(4-methylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79902139
N-(2,4-difluorophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79898248
2-[(2,2-diethyloxan-4-yl)amino]benzenesulfonamide
CID 83037092
N-(3-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897455
N-(4-methoxy-2-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79903734
N-(4-fluoro-2-iodophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79903933
N-(4-phenylbutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79899295

Frequently Asked Questions

What is the IUPAC name of (5R,9R)-N-(2-ethylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The IUPAC name of (5R,9R)-N-(2-ethylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine (CID 125138409) is (5R,9R)-N-(2-ethylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine.
What is the SMILES notation for (5R,9R)-N-(2-ethylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The canonical SMILES for (5R,9R)-N-(2-ethylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine is CCS(=O)(=O)c1ccccc1N[C@@H]1CCO[C@@]2(CCSC2)C1.
What is the InChIKey of (5R,9R)-N-(2-ethylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The InChIKey is ZXVXPYWVEBXCNK-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H23NO3S2/c1-2-22(18,19)15-6-4-3-5-14(15)17-13-7-9-20-16(11-13)8-10-21-12-16/h3-6,13,17H,2,7-12H2,1H3/t13-,16+/m1/s1.
What are the key properties of (5R,9R)-N-(2-ethylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine?
(5R,9R)-N-(2-ethylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine has a molecular weight of 341.50 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9R)-N-(2-ethylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine is sourced from PubChem (CID 125138409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).