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

C25H22Cl2F3N5O2S — CID 170607539

IUPACN-[(Z)-[(2,6-dichloro-4-fluorophenyl)-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]methylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C(/c2c(Cl)cc(F)cc2Cl)N2CCN(c3ncc(F)cc3F)CC23CC3)cc1
InChIInChI=1S/C25H22Cl2F3N5O2S/c1-15-2-4-18(5-3-15)38(36,37)33-32-24(22-19(26)10-16(28)11-20(22)27)35-9-8-34(14-25(35)6-7-25)23-21(30)12-17(29)13-31-23/h2-5,10-13,33H,6-9,14H2,1H3/b32-24-
InChIKeyFXLUSGXIGZOFSF-TZHWMEPESA-N
MW584.45 g/mol
LogP5.11
Rot. Bonds5

About 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

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 (PubChem CID 170607539) has the molecular formula C25H22Cl2F3N5O2S and a molecular weight of 584.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(Z)-[(2,6-dichloro-4-fluorophenyl)-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]methylidene]amino]-4-methylbenzenesulfonamide
PubChem CID170607539
Molecular FormulaC25H22Cl2F3N5O2S
Molecular Weight584.45 g/mol
Exact Mass583.08
IUPAC NameN-[(Z)-[(2,6-dichloro-4-fluorophenyl)-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]methylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C(/c2c(Cl)cc(F)cc2Cl)N2CCN(c3ncc(F)cc3F)CC23CC3)cc1
InChIInChI=1S/C25H22Cl2F3N5O2S/c1-15-2-4-18(5-3-15)38(36,37)33-32-24(22-19(26)10-16(28)11-20(22)27)35-9-8-34(14-25(35)6-7-25)23-21(30)12-17(29)13-31-23/h2-5,10-13,33H,6-9,14H2,1H3/b32-24-
InChIKeyFXLUSGXIGZOFSF-TZHWMEPESA-N
XLogP5.11
TPSA77.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.45
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[(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)-[[7-(5-chloro-3-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]-(4-chloro-2-methyl-3-pyridinyl)methylidene]amino]-4-methylbenzenesulfinamide
CID 170607896
N-[3-fluoro-2-[7-(5-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-methylbenzenesulfonamide
CID 170608051
(1Z)-2-chloro-3,6-difluoro-N-(4-methylphenyl)sulfonylbenzenecarbohydrazonoyl chloride
CID 170607858
N-[5-fluoro-3-methyl-2-(7-pyridin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-4-methylbenzenesulfonamide
CID 170608135
CID 170607530
CID 170607530
N-[(Z)-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butylidene]amino]-4-methylbenzenesulfonamide
CID 166447475
N-[3-chloro-2-[7-(5-fluoropyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide
CID 170607887
N-[(Z)-[(4-ethylpiperazin-1-yl)-(2-fluoro-5-iodophenyl)methylidene]amino]-4-methylbenzenesulfonamide
CID 88570156
6-chloro-N-(2-chloro-4,6-difluorophenyl)pyridine-3-sulfonamide
CID 82890177
N-[4-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]pyrimidin-5-yl]-4-methylbenzenesulfonamide
CID 139388681

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)N/N=C(/c2c(Cl)cc(F)cc2Cl)N2CCN(c3ncc(F)cc3F)CC23CC3)cc1.
What is the InChIKey of 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?
The InChIKey is FXLUSGXIGZOFSF-TZHWMEPESA-N. The full InChI is InChI=1S/C25H22Cl2F3N5O2S/c1-15-2-4-18(5-3-15)38(36,37)33-32-24(22-19(26)10-16(28)11-20(22)27)35-9-8-34(14-25(35)6-7-25)23-21(30)12-17(29)13-31-23/h2-5,10-13,33H,6-9,14H2,1H3/b32-24-.
What are the key properties of 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?
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 has a molecular weight of 584.45 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170607539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).