N-[3-chloro-2-[7-(5-fluoropyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide

C24H21ClF4N6O2S2 — CID 170607887

IUPACN-[3-chloro-2-[7-(5-fluoropyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide
SMILES[H]/N=C(\c1c(Cl)cccc1NS(=O)(=O)c1ccc(SC(F)(F)F)cc1)N1CCN(c2ncc(F)cn2)CC12CC2
InChIInChI=1S/C24H21ClF4N6O2S2/c25-18-2-1-3-19(33-39(36,37)17-6-4-16(5-7-17)38-24(27,28)29)20(18)21(30)35-11-10-34(14-23(35)8-9-23)22-31-12-15(26)13-32-22/h1-7,12-13,30,33H,8-11,14H2/b30-21+
InChIKeyXGJXGXFHGQCDQB-MWAVMZGNSA-N
MW601.05 g/mol
LogP5.36
Rot. Bonds6

About N-[3-chloro-2-[7-(5-fluoropyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide

N-[3-chloro-2-[7-(5-fluoropyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide (PubChem CID 170607887) has the molecular formula C24H21ClF4N6O2S2 and a molecular weight of 601.05 g/mol. Its IUPAC name is N-[3-chloro-2-[7-(5-fluoropyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-chloro-2-[7-(5-fluoropyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide
PubChem CID170607887
Molecular FormulaC24H21ClF4N6O2S2
Molecular Weight601.05 g/mol
Exact Mass600.08
IUPAC NameN-[3-chloro-2-[7-(5-fluoropyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide
SMILES[H]/N=C(\c1c(Cl)cccc1NS(=O)(=O)c1ccc(SC(F)(F)F)cc1)N1CCN(c2ncc(F)cn2)CC12CC2
InChIInChI=1S/C24H21ClF4N6O2S2/c25-18-2-1-3-19(33-39(36,37)17-6-4-16(5-7-17)38-24(27,28)29)20(18)21(30)35-11-10-34(14-23(35)8-9-23)22-31-12-15(26)13-32-22/h1-7,12-13,30,33H,8-11,14H2/b30-21+
InChIKeyXGJXGXFHGQCDQB-MWAVMZGNSA-N
XLogP5.36
TPSA102.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.05
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-[7-(5-fluoropyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide?
The IUPAC name of N-[3-chloro-2-[7-(5-fluoropyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide (CID 170607887) is N-[3-chloro-2-[7-(5-fluoropyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide.
What is the SMILES notation for N-[3-chloro-2-[7-(5-fluoropyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide?
The canonical SMILES for N-[3-chloro-2-[7-(5-fluoropyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide is [H]/N=C(\c1c(Cl)cccc1NS(=O)(=O)c1ccc(SC(F)(F)F)cc1)N1CCN(c2ncc(F)cn2)CC12CC2.
What is the InChIKey of N-[3-chloro-2-[7-(5-fluoropyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide?
The InChIKey is XGJXGXFHGQCDQB-MWAVMZGNSA-N. The full InChI is InChI=1S/C24H21ClF4N6O2S2/c25-18-2-1-3-19(33-39(36,37)17-6-4-16(5-7-17)38-24(27,28)29)20(18)21(30)35-11-10-34(14-23(35)8-9-23)22-31-12-15(26)13-32-22/h1-7,12-13,30,33H,8-11,14H2/b30-21+.
What are the key properties of N-[3-chloro-2-[7-(5-fluoropyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide?
N-[3-chloro-2-[7-(5-fluoropyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide has a molecular weight of 601.05 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-[7-(5-fluoropyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide is sourced from PubChem (CID 170607887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).