2,5-dichloro-N-[2,4-difluoro-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide

C21H16Cl2F2N4O2S — CID 138675678

IUPAC2,5-dichloro-N-[2,4-difluoro-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide
SMILESCC(C)Nc1ncc(C#Cc2c(F)ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c2F)cn1
InChIInChI=1S/C21H16Cl2F2N4O2S/c1-12(2)28-21-26-10-13(11-27-21)3-5-15-17(24)7-8-18(20(15)25)29-32(30,31)19-9-14(22)4-6-16(19)23/h4,6-12,29H,1-2H3,(H,26,27,28)
InChIKeyBVRROFBRTGNDBC-UHFFFAOYSA-N
MW497.35 g/mol
LogP5.08
Rot. Bonds5

About 2,5-dichloro-N-[2,4-difluoro-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide

2,5-dichloro-N-[2,4-difluoro-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide (PubChem CID 138675678) has the molecular formula C21H16Cl2F2N4O2S and a molecular weight of 497.35 g/mol. Its IUPAC name is 2,5-dichloro-N-[2,4-difluoro-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[2,4-difluoro-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide
PubChem CID138675678
Molecular FormulaC21H16Cl2F2N4O2S
Molecular Weight497.35 g/mol
Exact Mass496.03
IUPAC Name2,5-dichloro-N-[2,4-difluoro-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide
SMILESCC(C)Nc1ncc(C#Cc2c(F)ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c2F)cn1
InChIInChI=1S/C21H16Cl2F2N4O2S/c1-12(2)28-21-26-10-13(11-27-21)3-5-15-17(24)7-8-18(20(15)25)29-32(30,31)19-9-14(22)4-6-16(19)23/h4,6-12,29H,1-2H3,(H,26,27,28)
InChIKeyBVRROFBRTGNDBC-UHFFFAOYSA-N
XLogP5.08
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.35
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N-[2,4-difluoro-3-[2-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide
CID 138675675
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
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
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-(difluoromethoxy)benzenesulfonamide
CID 138675672
2,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 175745281
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-2-methylbenzenesulfonamide
CID 138675817
3,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide
CID 138675799
5-chloro-N-[2,4-difluoro-3-[2-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide
CID 138675714
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-4-methoxybenzenesulfonamide
CID 138675973
3-[[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-4-methoxybenzamide
CID 138676204
5-chloro-N-[2,4-difluoro-3-[2-[2-(oxolan-3-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide
CID 138676048
N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide
CID 122179517

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[2,4-difluoro-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-[2,4-difluoro-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide (CID 138675678) is 2,5-dichloro-N-[2,4-difluoro-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[2,4-difluoro-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-[2,4-difluoro-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide is CC(C)Nc1ncc(C#Cc2c(F)ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c2F)cn1.
What is the InChIKey of 2,5-dichloro-N-[2,4-difluoro-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide?
The InChIKey is BVRROFBRTGNDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F2N4O2S/c1-12(2)28-21-26-10-13(11-27-21)3-5-15-17(24)7-8-18(20(15)25)29-32(30,31)19-9-14(22)4-6-16(19)23/h4,6-12,29H,1-2H3,(H,26,27,28).
What are the key properties of 2,5-dichloro-N-[2,4-difluoro-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide?
2,5-dichloro-N-[2,4-difluoro-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide has a molecular weight of 497.35 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[2,4-difluoro-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 138675678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).