4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-methylcyclohexan-1-ol

C23H34ClNO3S — CID 168907588

IUPAC4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-methylcyclohexan-1-ol
SMILESC[C@@H](Cc1ccc(C2CCC(C)(O)CC2)c(Cl)c1)CN1CCC2(C1)CS(=O)(=O)C2
InChIInChI=1S/C23H34ClNO3S/c1-17(13-25-10-9-23(14-25)15-29(27,28)16-23)11-18-3-4-20(21(24)12-18)19-5-7-22(2,26)8-6-19/h3-4,12,17,19,26H,5-11,13-16H2,1-2H3/t17-,19?,22?/m0/s1
InChIKeyRRXGBHNEBOLVMZ-QXAHSBQVSA-N
MW440.05 g/mol
LogP4.05
Rot. Bonds5

About 4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-methylcyclohexan-1-ol

4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-methylcyclohexan-1-ol (PubChem CID 168907588) has the molecular formula C23H34ClNO3S and a molecular weight of 440.05 g/mol. Its IUPAC name is 4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-methylcyclohexan-1-ol
PubChem CID168907588
Molecular FormulaC23H34ClNO3S
Molecular Weight440.05 g/mol
Exact Mass439.19
IUPAC Name4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-methylcyclohexan-1-ol
SMILESC[C@@H](Cc1ccc(C2CCC(C)(O)CC2)c(Cl)c1)CN1CCC2(C1)CS(=O)(=O)C2
InChIInChI=1S/C23H34ClNO3S/c1-17(13-25-10-9-23(14-25)15-29(27,28)16-23)11-18-3-4-20(21(24)12-18)19-5-7-22(2,26)8-6-19/h3-4,12,17,19,26H,5-11,13-16H2,1-2H3/t17-,19?,22?/m0/s1
InChIKeyRRXGBHNEBOLVMZ-QXAHSBQVSA-N
XLogP4.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.05
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-methylcyclohexan-1-ol with MolForge

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Related Compounds

US20240400579, Example 139
CID 168907423
US20240400579, Example 116A
CID 168907458
US20240400579, Example 117B
CID 168907544
US20240400579, Example 117A
CID 168907669
US20240400579, Example 116B
CID 168907705
4-[2-chloro-4-[(2S)-2-methyl-3-(2-thia-7-azaspiro[3.4]octan-7-yl)propyl]phenyl]-1-(trifluoromethyl)cyclohexan-1-ol
CID 168907533
4-[2-chloro-4-[(2R)-2-methyl-3-(2-thia-7-azaspiro[3.4]octan-7-yl)propyl]phenyl]-1-(trifluoromethyl)cyclohexan-1-ol
CID 168907664
4-[2-Chloro-4-[3-(2,2-dioxo-2lambda6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-(trifluoromethyl)cyclohexan-1-ol
CID 169720731
7-[3-[3-Chloro-4-(4,4-difluorocyclohexyl)phenyl]-2-methylpropyl]-2lambda6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 169725400
US20240400579, Example 123A
CID 168907760
7-[3-(3-Chlorophenyl)-2-methylpropyl]-2-thia-7-azaspiro[3.4]octane;cyclohexanol
CID 168907393
4-[2-chloro-4-[(2R)-3-(2,2-dioxo-2lambda6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]cyclohexan-1-one
CID 168907400

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-methylcyclohexan-1-ol (CID 168907588) is 4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-methylcyclohexan-1-ol is C[C@@H](Cc1ccc(C2CCC(C)(O)CC2)c(Cl)c1)CN1CCC2(C1)CS(=O)(=O)C2.
What is the InChIKey of 4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-methylcyclohexan-1-ol?
The InChIKey is RRXGBHNEBOLVMZ-QXAHSBQVSA-N. The full InChI is InChI=1S/C23H34ClNO3S/c1-17(13-25-10-9-23(14-25)15-29(27,28)16-23)11-18-3-4-20(21(24)12-18)19-5-7-22(2,26)8-6-19/h3-4,12,17,19,26H,5-11,13-16H2,1-2H3/t17-,19?,22?/m0/s1.
What are the key properties of 4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-methylcyclohexan-1-ol?
4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-methylcyclohexan-1-ol has a molecular weight of 440.05 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 168907588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).