7-[(2S)-3-[3-chloro-4-(oxan-2-yl)phenyl]-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

C21H30ClNO3S — CID 172535059

IUPAC7-[(2S)-3-[3-chloro-4-(oxan-2-yl)phenyl]-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESC[C@@H](Cc1ccc(C2CCCCO2)c(Cl)c1)CN1CCC2(C1)CS(=O)(=O)C2
InChIInChI=1S/C21H30ClNO3S/c1-16(12-23-8-7-21(13-23)14-27(24,25)15-21)10-17-5-6-18(19(22)11-17)20-4-2-3-9-26-20/h5-6,11,16,20H,2-4,7-10,12-15H2,1H3/t16-,20?/m0/s1
InChIKeyIRGSWNNPUPGOPO-DJZRFWRSSA-N
MW412.00 g/mol
LogP3.88
Rot. Bonds5

About 7-[(2S)-3-[3-chloro-4-(oxan-2-yl)phenyl]-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

7-[(2S)-3-[3-chloro-4-(oxan-2-yl)phenyl]-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 172535059) has the molecular formula C21H30ClNO3S and a molecular weight of 412.00 g/mol. Its IUPAC name is 7-[(2S)-3-[3-chloro-4-(oxan-2-yl)phenyl]-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

Compound Name7-[(2S)-3-[3-chloro-4-(oxan-2-yl)phenyl]-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID172535059
Molecular FormulaC21H30ClNO3S
Molecular Weight412.00 g/mol
Exact Mass411.16
IUPAC Name7-[(2S)-3-[3-chloro-4-(oxan-2-yl)phenyl]-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESC[C@@H](Cc1ccc(C2CCCCO2)c(Cl)c1)CN1CCC2(C1)CS(=O)(=O)C2
InChIInChI=1S/C21H30ClNO3S/c1-16(12-23-8-7-21(13-23)14-27(24,25)15-21)10-17-5-6-18(19(22)11-17)20-4-2-3-9-26-20/h5-6,11,16,20H,2-4,7-10,12-15H2,1H3/t16-,20?/m0/s1
InChIKeyIRGSWNNPUPGOPO-DJZRFWRSSA-N
XLogP3.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.00
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-3-[3-chloro-4-(oxan-2-yl)phenyl]-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The IUPAC name of 7-[(2S)-3-[3-chloro-4-(oxan-2-yl)phenyl]-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 172535059) is 7-[(2S)-3-[3-chloro-4-(oxan-2-yl)phenyl]-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.
What is the SMILES notation for 7-[(2S)-3-[3-chloro-4-(oxan-2-yl)phenyl]-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The canonical SMILES for 7-[(2S)-3-[3-chloro-4-(oxan-2-yl)phenyl]-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is C[C@@H](Cc1ccc(C2CCCCO2)c(Cl)c1)CN1CCC2(C1)CS(=O)(=O)C2.
What is the InChIKey of 7-[(2S)-3-[3-chloro-4-(oxan-2-yl)phenyl]-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The InChIKey is IRGSWNNPUPGOPO-DJZRFWRSSA-N. The full InChI is InChI=1S/C21H30ClNO3S/c1-16(12-23-8-7-21(13-23)14-27(24,25)15-21)10-17-5-6-18(19(22)11-17)20-4-2-3-9-26-20/h5-6,11,16,20H,2-4,7-10,12-15H2,1H3/t16-,20?/m0/s1.
What are the key properties of 7-[(2S)-3-[3-chloro-4-(oxan-2-yl)phenyl]-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
7-[(2S)-3-[3-chloro-4-(oxan-2-yl)phenyl]-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 412.00 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-3-[3-chloro-4-(oxan-2-yl)phenyl]-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 172535059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).