5-chloro-2-fluoro-N-[4-[4-(4-hydroxycyclohexyl)oxy-1H-pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide

C23H21ClFN5O4S — CID 90421307

IUPAC5-chloro-2-fluoro-N-[4-[4-(4-hydroxycyclohexyl)oxy-1H-pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2nc(OC3CCC(O)CC3)c3cn[nH]c3n2)cc1)c1cc(Cl)ccc1F
InChIInChI=1S/C23H21ClFN5O4S/c24-14-3-10-19(25)20(11-14)35(32,33)30-15-4-1-13(2-5-15)21-27-22-18(12-26-29-22)23(28-21)34-17-8-6-16(31)7-9-17/h1-5,10-12,16-17,30-31H,6-9H2,(H,26,27,28,29)
InChIKeyIKBMUGXVSJZWGW-UHFFFAOYSA-N
MW517.97 g/mol
LogP4.30
Rot. Bonds6

About 5-chloro-2-fluoro-N-[4-[4-(4-hydroxycyclohexyl)oxy-1H-pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide

5-chloro-2-fluoro-N-[4-[4-(4-hydroxycyclohexyl)oxy-1H-pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide (PubChem CID 90421307) has the molecular formula C23H21ClFN5O4S and a molecular weight of 517.97 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-[4-[4-(4-hydroxycyclohexyl)oxy-1H-pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-[4-[4-(4-hydroxycyclohexyl)oxy-1H-pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
PubChem CID90421307
Molecular FormulaC23H21ClFN5O4S
Molecular Weight517.97 g/mol
Exact Mass517.10
IUPAC Name5-chloro-2-fluoro-N-[4-[4-(4-hydroxycyclohexyl)oxy-1H-pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2nc(OC3CCC(O)CC3)c3cn[nH]c3n2)cc1)c1cc(Cl)ccc1F
InChIInChI=1S/C23H21ClFN5O4S/c24-14-3-10-19(25)20(11-14)35(32,33)30-15-4-1-13(2-5-15)21-27-22-18(12-26-29-22)23(28-21)34-17-8-6-16(31)7-9-17/h1-5,10-12,16-17,30-31H,6-9H2,(H,26,27,28,29)
InChIKeyIKBMUGXVSJZWGW-UHFFFAOYSA-N
XLogP4.30
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.97
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-[4-[4-(4-hydroxycyclohexyl)oxy-1H-pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-N-[4-[4-(4-hydroxycyclohexyl)oxy-1H-pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide (CID 90421307) is 5-chloro-2-fluoro-N-[4-[4-(4-hydroxycyclohexyl)oxy-1H-pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-[4-[4-(4-hydroxycyclohexyl)oxy-1H-pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-N-[4-[4-(4-hydroxycyclohexyl)oxy-1H-pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(-c2nc(OC3CCC(O)CC3)c3cn[nH]c3n2)cc1)c1cc(Cl)ccc1F.
What is the InChIKey of 5-chloro-2-fluoro-N-[4-[4-(4-hydroxycyclohexyl)oxy-1H-pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?
The InChIKey is IKBMUGXVSJZWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O4S/c24-14-3-10-19(25)20(11-14)35(32,33)30-15-4-1-13(2-5-15)21-27-22-18(12-26-29-22)23(28-21)34-17-8-6-16(31)7-9-17/h1-5,10-12,16-17,30-31H,6-9H2,(H,26,27,28,29).
What are the key properties of 5-chloro-2-fluoro-N-[4-[4-(4-hydroxycyclohexyl)oxy-1H-pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?
5-chloro-2-fluoro-N-[4-[4-(4-hydroxycyclohexyl)oxy-1H-pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide has a molecular weight of 517.97 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-[4-[4-(4-hydroxycyclohexyl)oxy-1H-pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 90421307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).