N-[5-fluoro-3-methyl-2-(7-pyridin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-4-methylbenzenesulfonamide

C26H28FN5O2S — CID 170608135

IUPACN-[5-fluoro-3-methyl-2-(7-pyridin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-4-methylbenzenesulfonamide
SMILES[H]/N=C(\c1c(C)cc(F)cc1NS(=O)(=O)c1ccc(C)cc1)N1CCN(c2ccccn2)CC12CC2
InChIInChI=1S/C26H28FN5O2S/c1-18-6-8-21(9-7-18)35(33,34)30-22-16-20(27)15-19(2)24(22)25(28)32-14-13-31(17-26(32)10-11-26)23-5-3-4-12-29-23/h3-9,12,15-16,28,30H,10-11,13-14,17H2,1-2H3/b28-25+
InChIKeyLAGLFIXEXBPQRT-AZPGRJICSA-N
MW493.61 g/mol
LogP4.32
Rot. Bonds5

About N-[5-fluoro-3-methyl-2-(7-pyridin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-4-methylbenzenesulfonamide

N-[5-fluoro-3-methyl-2-(7-pyridin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-4-methylbenzenesulfonamide (PubChem CID 170608135) has the molecular formula C26H28FN5O2S and a molecular weight of 493.61 g/mol. Its IUPAC name is N-[5-fluoro-3-methyl-2-(7-pyridin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-fluoro-3-methyl-2-(7-pyridin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-4-methylbenzenesulfonamide
PubChem CID170608135
Molecular FormulaC26H28FN5O2S
Molecular Weight493.61 g/mol
Exact Mass493.19
IUPAC NameN-[5-fluoro-3-methyl-2-(7-pyridin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-4-methylbenzenesulfonamide
SMILES[H]/N=C(\c1c(C)cc(F)cc1NS(=O)(=O)c1ccc(C)cc1)N1CCN(c2ccccn2)CC12CC2
InChIInChI=1S/C26H28FN5O2S/c1-18-6-8-21(9-7-18)35(33,34)30-22-16-20(27)15-19(2)24(22)25(28)32-14-13-31(17-26(32)10-11-26)23-5-3-4-12-29-23/h3-9,12,15-16,28,30H,10-11,13-14,17H2,1-2H3/b28-25+
InChIKeyLAGLFIXEXBPQRT-AZPGRJICSA-N
XLogP4.32
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-fluoro-2-[7-(5-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-methylbenzenesulfonamide
CID 170608051
N-[5-fluoro-3-methyl-2-(7-pyrimidin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-5-propan-2-ylsulfinylthiophene-2-sulfonamide
CID 170607749
N-[3-chloro-2-[7-(5-fluoropyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide
CID 170607887
3-[(4-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
CID 46291882
4-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide
CID 121112921
4-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 16812324
N-[(Z)-[(2,6-dichloro-4-fluorophenyl)-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]methylidene]amino]-4-methylbenzenesulfonamide
CID 170607539
N-[(Z)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-dichloro-4-fluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide
CID 170608144
N-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 4118105
3-methyl-2-[7-(5-methylpyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-N-(3-propan-2-ylsulfonylphenyl)sulfanylaniline
CID 170607620
N-[(E)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-difluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide
CID 170607610
5-fluoro-2-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide
CID 71790232

Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-3-methyl-2-(7-pyridin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[5-fluoro-3-methyl-2-(7-pyridin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-4-methylbenzenesulfonamide (CID 170608135) is N-[5-fluoro-3-methyl-2-(7-pyridin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-fluoro-3-methyl-2-(7-pyridin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[5-fluoro-3-methyl-2-(7-pyridin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-4-methylbenzenesulfonamide is [H]/N=C(\c1c(C)cc(F)cc1NS(=O)(=O)c1ccc(C)cc1)N1CCN(c2ccccn2)CC12CC2.
What is the InChIKey of N-[5-fluoro-3-methyl-2-(7-pyridin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-4-methylbenzenesulfonamide?
The InChIKey is LAGLFIXEXBPQRT-AZPGRJICSA-N. The full InChI is InChI=1S/C26H28FN5O2S/c1-18-6-8-21(9-7-18)35(33,34)30-22-16-20(27)15-19(2)24(22)25(28)32-14-13-31(17-26(32)10-11-26)23-5-3-4-12-29-23/h3-9,12,15-16,28,30H,10-11,13-14,17H2,1-2H3/b28-25+.
What are the key properties of N-[5-fluoro-3-methyl-2-(7-pyridin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-4-methylbenzenesulfonamide?
N-[5-fluoro-3-methyl-2-(7-pyridin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-4-methylbenzenesulfonamide has a molecular weight of 493.61 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-3-methyl-2-(7-pyridin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 170608135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).