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

C25H25F2N5O2S — CID 170608051

IUPACN-[3-fluoro-2-[7-(5-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-methylbenzenesulfonamide
SMILES[H]/N=C(\c1c(F)cccc1NS(=O)(=O)c1ccc(C)cc1)N1CCN(c2ccc(F)cn2)CC12CC2
InChIInChI=1S/C25H25F2N5O2S/c1-17-5-8-19(9-6-17)35(33,34)30-21-4-2-3-20(27)23(21)24(28)32-14-13-31(16-25(32)11-12-25)22-10-7-18(26)15-29-22/h2-10,15,28,30H,11-14,16H2,1H3/b28-24+
InChIKeyCKCDWMNCRGEYDK-ZZIIXHQDSA-N
MW497.57 g/mol
LogP4.15
Rot. Bonds5

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

N-[3-fluoro-2-[7-(5-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 170608051) has the molecular formula C25H25F2N5O2S and a molecular weight of 497.57 g/mol. Its IUPAC name is N-[3-fluoro-2-[7-(5-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-fluoro-2-[7-(5-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-methylbenzenesulfonamide
PubChem CID170608051
Molecular FormulaC25H25F2N5O2S
Molecular Weight497.57 g/mol
Exact Mass497.17
IUPAC NameN-[3-fluoro-2-[7-(5-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-methylbenzenesulfonamide
SMILES[H]/N=C(\c1c(F)cccc1NS(=O)(=O)c1ccc(C)cc1)N1CCN(c2ccc(F)cn2)CC12CC2
InChIInChI=1S/C25H25F2N5O2S/c1-17-5-8-19(9-6-17)35(33,34)30-21-4-2-3-20(27)23(21)24(28)32-14-13-31(16-25(32)11-12-25)22-10-7-18(26)15-29-22/h2-10,15,28,30H,11-14,16H2,1H3/b28-24+
InChIKeyCKCDWMNCRGEYDK-ZZIIXHQDSA-N
XLogP4.15
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 54.15
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-[5-fluoro-3-methyl-2-(7-pyridin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-4-methylbenzenesulfonamide
CID 170608135
N-[3-chloro-2-[7-(5-fluoropyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide
CID 170607887
N-[(E)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-difluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide
CID 170607610
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
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-[(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-[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 169372003
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-fluoro-2-formylphenyl)-4-methylbenzenesulfonamide
CID 132509796
N-[[(3S)-1-(5-fluoro-2-pyridinyl)-3-hydroxypyrrolidin-3-yl]methyl]methanesulfonamide
CID 125024514
2-methoxy-6-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 122220864
N-[2-(4-acetylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 169371936

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-2-[7-(5-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-fluoro-2-[7-(5-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-methylbenzenesulfonamide (CID 170608051) is N-[3-fluoro-2-[7-(5-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-fluoro-2-[7-(5-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-fluoro-2-[7-(5-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-methylbenzenesulfonamide is [H]/N=C(\c1c(F)cccc1NS(=O)(=O)c1ccc(C)cc1)N1CCN(c2ccc(F)cn2)CC12CC2.
What is the InChIKey of N-[3-fluoro-2-[7-(5-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is CKCDWMNCRGEYDK-ZZIIXHQDSA-N. The full InChI is InChI=1S/C25H25F2N5O2S/c1-17-5-8-19(9-6-17)35(33,34)30-21-4-2-3-20(27)23(21)24(28)32-14-13-31(16-25(32)11-12-25)22-10-7-18(26)15-29-22/h2-10,15,28,30H,11-14,16H2,1H3/b28-24+.
What are the key properties of N-[3-fluoro-2-[7-(5-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-methylbenzenesulfonamide?
N-[3-fluoro-2-[7-(5-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 497.57 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-2-[7-(5-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 170608051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).