5-chloro-N-[2,4-difluoro-3-[2-[2-(oxolan-3-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide

C25H23ClF2N4O5S — CID 138676048

IUPAC5-chloro-N-[2,4-difluoro-3-[2-[2-(oxolan-3-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide
SMILESCOc1c(CO)cc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(C#Cc2cnc(NCC3CCOC3)nc2)c1F
InChIInChI=1S/C25H23ClF2N4O5S/c1-36-24-17(13-33)8-18(26)9-22(24)38(34,35)32-21-5-4-20(27)19(23(21)28)3-2-15-10-29-25(30-11-15)31-12-16-6-7-37-14-16/h4-5,8-11,16,32-33H,6-7,12-14H2,1H3,(H,29,30,31)
InChIKeyBINXUSBTKXDMTG-UHFFFAOYSA-N
MW565.00 g/mol
LogP3.56
Rot. Bonds8

About 5-chloro-N-[2,4-difluoro-3-[2-[2-(oxolan-3-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide

5-chloro-N-[2,4-difluoro-3-[2-[2-(oxolan-3-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide (PubChem CID 138676048) has the molecular formula C25H23ClF2N4O5S and a molecular weight of 565.00 g/mol. Its IUPAC name is 5-chloro-N-[2,4-difluoro-3-[2-[2-(oxolan-3-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[2,4-difluoro-3-[2-[2-(oxolan-3-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide
PubChem CID138676048
Molecular FormulaC25H23ClF2N4O5S
Molecular Weight565.00 g/mol
Exact Mass564.10
IUPAC Name5-chloro-N-[2,4-difluoro-3-[2-[2-(oxolan-3-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide
SMILESCOc1c(CO)cc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(C#Cc2cnc(NCC3CCOC3)nc2)c1F
InChIInChI=1S/C25H23ClF2N4O5S/c1-36-24-17(13-33)8-18(26)9-22(24)38(34,35)32-21-5-4-20(27)19(23(21)28)3-2-15-10-29-25(30-11-15)31-12-16-6-7-37-14-16/h4-5,8-11,16,32-33H,6-7,12-14H2,1H3,(H,29,30,31)
InChIKeyBINXUSBTKXDMTG-UHFFFAOYSA-N
XLogP3.56
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.00
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[2,4-difluoro-3-[2-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide
CID 138675714
5-chloro-N-[2,4-difluoro-3-[2-[2-(1H-pyrazol-5-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide
CID 138675792
N-[3-[2-(5-amino-6-methylpyrazin-2-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfonamide
CID 138675775
5-chloro-N-[2,4-difluoro-3-[2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]ethynyl]phenyl]-2-(methylamino)pyridine-3-sulfonamide
CID 138675716
[3-[[3-[2-(3-amino-1,2,4-triazin-6-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-2-methoxyphenyl]methyl acetate
CID 138675882
5-chloro-N-[2,4-difluoro-3-[2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]ethynyl]phenyl]-2-methylpyridine-3-sulfonamide
CID 138675697
2,5-dichloro-N-[2,4-difluoro-3-[2-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide
CID 138675675
2,5-dichloro-N-[2,4-difluoro-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide
CID 138675678
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-(difluoromethoxy)benzenesulfonamide
CID 138675672
3-[[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-4-methoxybenzamide
CID 138676204
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-4-methoxybenzenesulfonamide
CID 138675973
5-chloro-3-(hydroxymethyl)-2-methoxy-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106423582

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2,4-difluoro-3-[2-[2-(oxolan-3-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide?
The IUPAC name of 5-chloro-N-[2,4-difluoro-3-[2-[2-(oxolan-3-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide (CID 138676048) is 5-chloro-N-[2,4-difluoro-3-[2-[2-(oxolan-3-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-[2,4-difluoro-3-[2-[2-(oxolan-3-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-chloro-N-[2,4-difluoro-3-[2-[2-(oxolan-3-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide is COc1c(CO)cc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(C#Cc2cnc(NCC3CCOC3)nc2)c1F.
What is the InChIKey of 5-chloro-N-[2,4-difluoro-3-[2-[2-(oxolan-3-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide?
The InChIKey is BINXUSBTKXDMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N4O5S/c1-36-24-17(13-33)8-18(26)9-22(24)38(34,35)32-21-5-4-20(27)19(23(21)28)3-2-15-10-29-25(30-11-15)31-12-16-6-7-37-14-16/h4-5,8-11,16,32-33H,6-7,12-14H2,1H3,(H,29,30,31).
What are the key properties of 5-chloro-N-[2,4-difluoro-3-[2-[2-(oxolan-3-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide?
5-chloro-N-[2,4-difluoro-3-[2-[2-(oxolan-3-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide has a molecular weight of 565.00 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2,4-difluoro-3-[2-[2-(oxolan-3-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 138676048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).