N-[5-(6-azaspiro[2.5]octan-6-yl)-4-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]sulfanylquinazolin-7-yl]-2-hydroxyethanesulfonamide

C29H35F2N5O3S2 — CID 155781565

IUPACN-[5-(6-azaspiro[2.5]octan-6-yl)-4-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]sulfanylquinazolin-7-yl]-2-hydroxyethanesulfonamide
SMILESCc1cc(Sc2ncnc3cc(NS(=O)(=O)CCO)cc(N4CCC5(CC4)CC5)c23)cc(N2CCC(F)(F)CC2)c1
InChIInChI=1S/C29H35F2N5O3S2/c1-20-14-22(35-10-6-29(30,31)7-11-35)18-23(15-20)40-27-26-24(32-19-33-27)16-21(34-41(38,39)13-12-37)17-25(26)36-8-4-28(2-3-28)5-9-36/h14-19,34,37H,2-13H2,1H3
InChIKeyCCCLBYMNASTUPM-UHFFFAOYSA-N
MW603.76 g/mol
LogP5.44
Rot. Bonds8

About N-[5-(6-azaspiro[2.5]octan-6-yl)-4-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]sulfanylquinazolin-7-yl]-2-hydroxyethanesulfonamide

N-[5-(6-azaspiro[2.5]octan-6-yl)-4-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]sulfanylquinazolin-7-yl]-2-hydroxyethanesulfonamide (PubChem CID 155781565) has the molecular formula C29H35F2N5O3S2 and a molecular weight of 603.76 g/mol. Its IUPAC name is N-[5-(6-azaspiro[2.5]octan-6-yl)-4-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]sulfanylquinazolin-7-yl]-2-hydroxyethanesulfonamide.

Molecular Properties

Compound NameN-[5-(6-azaspiro[2.5]octan-6-yl)-4-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]sulfanylquinazolin-7-yl]-2-hydroxyethanesulfonamide
PubChem CID155781565
Molecular FormulaC29H35F2N5O3S2
Molecular Weight603.76 g/mol
Exact Mass603.21
IUPAC NameN-[5-(6-azaspiro[2.5]octan-6-yl)-4-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]sulfanylquinazolin-7-yl]-2-hydroxyethanesulfonamide
SMILESCc1cc(Sc2ncnc3cc(NS(=O)(=O)CCO)cc(N4CCC5(CC4)CC5)c23)cc(N2CCC(F)(F)CC2)c1
InChIInChI=1S/C29H35F2N5O3S2/c1-20-14-22(35-10-6-29(30,31)7-11-35)18-23(15-20)40-27-26-24(32-19-33-27)16-21(34-41(38,39)13-12-37)17-25(26)36-8-4-28(2-3-28)5-9-36/h14-19,34,37H,2-13H2,1H3
InChIKeyCCCLBYMNASTUPM-UHFFFAOYSA-N
XLogP5.44
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.76
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-(6-azaspiro[2.5]octan-6-yl)-4-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]sulfanylquinazolin-7-yl]-2-hydroxyethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-azaspiro[2.5]octan-6-yl)-4-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]sulfanylquinazolin-7-yl]-2-hydroxyethanesulfonamide?
The IUPAC name of N-[5-(6-azaspiro[2.5]octan-6-yl)-4-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]sulfanylquinazolin-7-yl]-2-hydroxyethanesulfonamide (CID 155781565) is N-[5-(6-azaspiro[2.5]octan-6-yl)-4-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]sulfanylquinazolin-7-yl]-2-hydroxyethanesulfonamide.
What is the SMILES notation for N-[5-(6-azaspiro[2.5]octan-6-yl)-4-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]sulfanylquinazolin-7-yl]-2-hydroxyethanesulfonamide?
The canonical SMILES for N-[5-(6-azaspiro[2.5]octan-6-yl)-4-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]sulfanylquinazolin-7-yl]-2-hydroxyethanesulfonamide is Cc1cc(Sc2ncnc3cc(NS(=O)(=O)CCO)cc(N4CCC5(CC4)CC5)c23)cc(N2CCC(F)(F)CC2)c1.
What is the InChIKey of N-[5-(6-azaspiro[2.5]octan-6-yl)-4-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]sulfanylquinazolin-7-yl]-2-hydroxyethanesulfonamide?
The InChIKey is CCCLBYMNASTUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N5O3S2/c1-20-14-22(35-10-6-29(30,31)7-11-35)18-23(15-20)40-27-26-24(32-19-33-27)16-21(34-41(38,39)13-12-37)17-25(26)36-8-4-28(2-3-28)5-9-36/h14-19,34,37H,2-13H2,1H3.
What are the key properties of N-[5-(6-azaspiro[2.5]octan-6-yl)-4-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]sulfanylquinazolin-7-yl]-2-hydroxyethanesulfonamide?
N-[5-(6-azaspiro[2.5]octan-6-yl)-4-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]sulfanylquinazolin-7-yl]-2-hydroxyethanesulfonamide has a molecular weight of 603.76 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-azaspiro[2.5]octan-6-yl)-4-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]sulfanylquinazolin-7-yl]-2-hydroxyethanesulfonamide is sourced from PubChem (CID 155781565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).