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

C25H23ClF2N4O5S — CID 138675714

IUPAC5-chloro-N-[2,4-difluoro-3-[2-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide
SMILESCOc1c(CO)cc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(C#Cc2cnc(NCC3CCCO3)nc2)c1F
InChIInChI=1S/C25H23ClF2N4O5S/c1-36-24-16(14-33)9-17(26)10-22(24)38(34,35)32-21-7-6-20(27)19(23(21)28)5-4-15-11-29-25(30-12-15)31-13-18-3-2-8-37-18/h6-7,9-12,18,32-33H,2-3,8,13-14H2,1H3,(H,29,30,31)
InChIKeyUDTUROAZICLTAQ-UHFFFAOYSA-N
MW565.00 g/mol
LogP3.70
Rot. Bonds8

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

5-chloro-N-[2,4-difluoro-3-[2-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide (PubChem CID 138675714) 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-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[2,4-difluoro-3-[2-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide
PubChem CID138675714
Molecular FormulaC25H23ClF2N4O5S
Molecular Weight565.00 g/mol
Exact Mass564.10
IUPAC Name5-chloro-N-[2,4-difluoro-3-[2-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide
SMILESCOc1c(CO)cc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(C#Cc2cnc(NCC3CCCO3)nc2)c1F
InChIInChI=1S/C25H23ClF2N4O5S/c1-36-24-16(14-33)9-17(26)10-22(24)38(34,35)32-21-7-6-20(27)19(23(21)28)5-4-15-11-29-25(30-12-15)31-13-18-3-2-8-37-18/h6-7,9-12,18,32-33H,2-3,8,13-14H2,1H3,(H,29,30,31)
InChIKeyUDTUROAZICLTAQ-UHFFFAOYSA-N
XLogP3.70
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 ≤ 53.70
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-3-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide
CID 138676048
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
[2,4-difluoro-3-[2-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]azanium
CID 142286222
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
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
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-(difluoromethoxy)benzenesulfonamide
CID 138675672
N-(4-chloro-2-methylphenyl)-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109252602
5-chloro-3-(hydroxymethyl)-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 82891386
5-chloro-2-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 110759337

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2,4-difluoro-3-[2-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide?
The IUPAC name of 5-chloro-N-[2,4-difluoro-3-[2-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide (CID 138675714) is 5-chloro-N-[2,4-difluoro-3-[2-[2-(oxolan-2-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-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-chloro-N-[2,4-difluoro-3-[2-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide is COc1c(CO)cc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(C#Cc2cnc(NCC3CCCO3)nc2)c1F.
What is the InChIKey of 5-chloro-N-[2,4-difluoro-3-[2-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide?
The InChIKey is UDTUROAZICLTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N4O5S/c1-36-24-16(14-33)9-17(26)10-22(24)38(34,35)32-21-7-6-20(27)19(23(21)28)5-4-15-11-29-25(30-12-15)31-13-18-3-2-8-37-18/h6-7,9-12,18,32-33H,2-3,8,13-14H2,1H3,(H,29,30,31).
What are the key properties of 5-chloro-N-[2,4-difluoro-3-[2-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide?
5-chloro-N-[2,4-difluoro-3-[2-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide has a molecular weight of 565.00 g/mol, XLogP of 3.70, 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-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 138675714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).