5-chloro-N-[4-[3-[(2,5-dichlorophenyl)sulfonylamino]-4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide

C23H14Cl3FN6O5S2 — CID 137148428

IUPAC5-chloro-N-[4-[3-[(2,5-dichlorophenyl)sulfonylamino]-4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide
SMILESO=c1[nH]c(-c2ccc(NS(=O)(=O)c3cc(Cl)ccc3F)cc2)nc2[nH]nc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c12
InChIInChI=1S/C23H14Cl3FN6O5S2/c24-12-3-7-15(26)17(9-12)39(35,36)33-22-19-21(30-31-22)28-20(29-23(19)34)11-1-5-14(6-2-11)32-40(37,38)18-10-13(25)4-8-16(18)27/h1-10,32H,(H3,28,29,30,31,33,34)
InChIKeyCDGKDQGKTRHLON-UHFFFAOYSA-N
MW643.89 g/mol
LogP5.01
Rot. Bonds7

About 5-chloro-N-[4-[3-[(2,5-dichlorophenyl)sulfonylamino]-4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide

5-chloro-N-[4-[3-[(2,5-dichlorophenyl)sulfonylamino]-4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide (PubChem CID 137148428) has the molecular formula C23H14Cl3FN6O5S2 and a molecular weight of 643.89 g/mol. Its IUPAC name is 5-chloro-N-[4-[3-[(2,5-dichlorophenyl)sulfonylamino]-4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[4-[3-[(2,5-dichlorophenyl)sulfonylamino]-4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide
PubChem CID137148428
Molecular FormulaC23H14Cl3FN6O5S2
Molecular Weight643.89 g/mol
Exact Mass641.95
IUPAC Name5-chloro-N-[4-[3-[(2,5-dichlorophenyl)sulfonylamino]-4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide
SMILESO=c1[nH]c(-c2ccc(NS(=O)(=O)c3cc(Cl)ccc3F)cc2)nc2[nH]nc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c12
InChIInChI=1S/C23H14Cl3FN6O5S2/c24-12-3-7-15(26)17(9-12)39(35,36)33-22-19-21(30-31-22)28-20(29-23(19)34)11-1-5-14(6-2-11)32-40(37,38)18-10-13(25)4-8-16(18)27/h1-10,32H,(H3,28,29,30,31,33,34)
InChIKeyCDGKDQGKTRHLON-UHFFFAOYSA-N
XLogP5.01
TPSA166.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.89
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2,5-dichloro-N-[4-[3-[(2,5-dichlorophenyl)sulfonylamino]-1H-pyrazolo[4,3-c]pyridin-6-yl]phenyl]benzenesulfonamide
CID 90421357
5-chloro-N-(4-chlorophenyl)-2-fluorobenzenesulfonamide
CID 141028077
5-chloro-2-fluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide
CID 71537544
N-[4-[3-(benzylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2,5-dichlorobenzenesulfonamide
CID 90421570
2,5-dichloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 71396289
4-[(2,5-dichlorophenyl)sulfonylamino]benzoic acid
CID 776763
6-[(2,5-dichlorophenyl)sulfonylamino]-1H-benzimidazol-2-olate
CID 2471823
5-chloro-N-[4-[4-[[3-(dimethylamino)-2,2-difluoropropyl]amino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide
CID 164581066
5-chloro-N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide
CID 164580783
2,5-dichloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297620
2,5-dichloro-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 3841445
2,5-dichloro-N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]benzenesulfonamide
CID 41427635

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[3-[(2,5-dichlorophenyl)sulfonylamino]-4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide?
The IUPAC name of 5-chloro-N-[4-[3-[(2,5-dichlorophenyl)sulfonylamino]-4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide (CID 137148428) is 5-chloro-N-[4-[3-[(2,5-dichlorophenyl)sulfonylamino]-4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-[4-[3-[(2,5-dichlorophenyl)sulfonylamino]-4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 5-chloro-N-[4-[3-[(2,5-dichlorophenyl)sulfonylamino]-4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide is O=c1[nH]c(-c2ccc(NS(=O)(=O)c3cc(Cl)ccc3F)cc2)nc2[nH]nc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c12.
What is the InChIKey of 5-chloro-N-[4-[3-[(2,5-dichlorophenyl)sulfonylamino]-4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide?
The InChIKey is CDGKDQGKTRHLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl3FN6O5S2/c24-12-3-7-15(26)17(9-12)39(35,36)33-22-19-21(30-31-22)28-20(29-23(19)34)11-1-5-14(6-2-11)32-40(37,38)18-10-13(25)4-8-16(18)27/h1-10,32H,(H3,28,29,30,31,33,34).
What are the key properties of 5-chloro-N-[4-[3-[(2,5-dichlorophenyl)sulfonylamino]-4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide?
5-chloro-N-[4-[3-[(2,5-dichlorophenyl)sulfonylamino]-4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide has a molecular weight of 643.89 g/mol, XLogP of 5.01, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[3-[(2,5-dichlorophenyl)sulfonylamino]-4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 137148428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).