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

C22H30ClNO3S — CID 168907415

IUPAC4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]cyclohexan-1-one
SMILESC[C@@H](Cc1ccc(C2CCC(=O)CC2)c(Cl)c1)CN1CCC2(C1)CS(=O)(=O)C2
InChIInChI=1S/C22H30ClNO3S/c1-16(12-24-9-8-22(13-24)14-28(26,27)15-22)10-17-2-7-20(21(23)11-17)18-3-5-19(25)6-4-18/h2,7,11,16,18H,3-6,8-10,12-15H2,1H3/t16-/m0/s1
InChIKeyUBISKOSTNKQGQY-INIZCTEOSA-N
MW424.01 g/mol
LogP3.87
Rot. Bonds5

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

4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]cyclohexan-1-one (PubChem CID 168907415) has the molecular formula C22H30ClNO3S and a molecular weight of 424.01 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]cyclohexan-1-one.

Molecular Properties

Compound Name4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]cyclohexan-1-one
PubChem CID168907415
Molecular FormulaC22H30ClNO3S
Molecular Weight424.01 g/mol
Exact Mass423.16
IUPAC Name4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]cyclohexan-1-one
SMILESC[C@@H](Cc1ccc(C2CCC(=O)CC2)c(Cl)c1)CN1CCC2(C1)CS(=O)(=O)C2
InChIInChI=1S/C22H30ClNO3S/c1-16(12-24-9-8-22(13-24)14-28(26,27)15-22)10-17-2-7-20(21(23)11-17)18-3-5-19(25)6-4-18/h2,7,11,16,18H,3-6,8-10,12-15H2,1H3/t16-/m0/s1
InChIKeyUBISKOSTNKQGQY-INIZCTEOSA-N
XLogP3.87
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.01
LogP ≤ 53.87
H-Bond Donors ≤ 50
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]cyclohexan-1-one with MolForge

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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]cyclohexan-1-one?
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]cyclohexan-1-one (CID 168907415) is 4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]cyclohexan-1-one.
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]cyclohexan-1-one?
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]cyclohexan-1-one is C[C@@H](Cc1ccc(C2CCC(=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]cyclohexan-1-one?
The InChIKey is UBISKOSTNKQGQY-INIZCTEOSA-N. The full InChI is InChI=1S/C22H30ClNO3S/c1-16(12-24-9-8-22(13-24)14-28(26,27)15-22)10-17-2-7-20(21(23)11-17)18-3-5-19(25)6-4-18/h2,7,11,16,18H,3-6,8-10,12-15H2,1H3/t16-/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]cyclohexan-1-one?
4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]cyclohexan-1-one has a molecular weight of 424.01 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 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]cyclohexan-1-one is sourced from PubChem (CID 168907415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).