N-[(E)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-difluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide

C24H23ClF2N6O2S — CID 170607610

IUPACN-[(E)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-difluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C(\c2c(F)cccc2F)N2CCN(c3ncc(Cl)cn3)CC23CC3)cc1
InChIInChI=1S/C24H23ClF2N6O2S/c1-16-5-7-18(8-6-16)36(34,35)31-30-22(21-19(26)3-2-4-20(21)27)33-12-11-32(15-24(33)9-10-24)23-28-13-17(25)14-29-23/h2-8,13-14,31H,9-12,15H2,1H3/b30-22+
InChIKeySLXQHAUVKHTIIT-JBASAIQMSA-N
MW533.00 g/mol
LogP3.71
Rot. Bonds5

About N-[(E)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-difluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide

N-[(E)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-difluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 170607610) has the molecular formula C24H23ClF2N6O2S and a molecular weight of 533.00 g/mol. Its IUPAC name is N-[(E)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-difluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-difluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide
PubChem CID170607610
Molecular FormulaC24H23ClF2N6O2S
Molecular Weight533.00 g/mol
Exact Mass532.13
IUPAC NameN-[(E)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-difluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C(\c2c(F)cccc2F)N2CCN(c3ncc(Cl)cn3)CC23CC3)cc1
InChIInChI=1S/C24H23ClF2N6O2S/c1-16-5-7-18(8-6-16)36(34,35)31-30-22(21-19(26)3-2-4-20(21)27)33-12-11-32(15-24(33)9-10-24)23-28-13-17(25)14-29-23/h2-8,13-14,31H,9-12,15H2,1H3/b30-22+
InChIKeySLXQHAUVKHTIIT-JBASAIQMSA-N
XLogP3.71
TPSA90.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.00
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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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-[(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
(1Z)-2-chloro-3,6-difluoro-N-(4-methylphenyl)sulfonylbenzenecarbohydrazonoyl chloride
CID 170607858
N-[3-fluoro-2-[7-(5-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-methylbenzenesulfonamide
CID 170608051
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-chloro-2-[7-(5-fluoropyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide
CID 170607887
CID 170607530
CID 170607530
N-[bis(4-methylphenyl)methylideneamino]-4-chlorobenzenesulfonamide
CID 139198570
N-[5-fluoro-3-methyl-2-(7-pyridin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-4-methylbenzenesulfonamide
CID 170608135
3-methyl-2-[7-(5-methylpyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-N-(3-propan-2-ylsulfonylphenyl)sulfanylaniline
CID 170607620
CID 176557254
CID 176557254
N-[(Z)-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butylidene]amino]-4-methylbenzenesulfonamide
CID 166447475

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-difluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-difluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide (CID 170607610) is N-[(E)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-difluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-difluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-difluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C(\c2c(F)cccc2F)N2CCN(c3ncc(Cl)cn3)CC23CC3)cc1.
What is the InChIKey of N-[(E)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-difluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is SLXQHAUVKHTIIT-JBASAIQMSA-N. The full InChI is InChI=1S/C24H23ClF2N6O2S/c1-16-5-7-18(8-6-16)36(34,35)31-30-22(21-19(26)3-2-4-20(21)27)33-12-11-32(15-24(33)9-10-24)23-28-13-17(25)14-29-23/h2-8,13-14,31H,9-12,15H2,1H3/b30-22+.
What are the key properties of N-[(E)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-difluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide?
N-[(E)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-difluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 533.00 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-difluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 170607610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).