2-fluoro-1-[4-fluoro-3-[2-(7H-purin-6-yl)anilino]phenyl]propane-1-sulfonamide

C20H18F2N6O2S — CID 141322738

IUPAC2-fluoro-1-[4-fluoro-3-[2-(7H-purin-6-yl)anilino]phenyl]propane-1-sulfonamide
SMILESCC(F)C(c1ccc(F)c(Nc2ccccc2-c2ncnc3nc[nH]c23)c1)S(N)(=O)=O
InChIInChI=1S/C20H18F2N6O2S/c1-11(21)19(31(23,29)30)12-6-7-14(22)16(8-12)28-15-5-3-2-4-13(15)17-18-20(26-9-24-17)27-10-25-18/h2-11,19,28H,1H3,(H2,23,29,30)(H,24,25,26,27)
InChIKeyJNQDZODXKOZSMD-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.59
Rot. Bonds6

About 2-fluoro-1-[4-fluoro-3-[2-(7H-purin-6-yl)anilino]phenyl]propane-1-sulfonamide

2-fluoro-1-[4-fluoro-3-[2-(7H-purin-6-yl)anilino]phenyl]propane-1-sulfonamide (PubChem CID 141322738) has the molecular formula C20H18F2N6O2S and a molecular weight of 444.47 g/mol. Its IUPAC name is 2-fluoro-1-[4-fluoro-3-[2-(7H-purin-6-yl)anilino]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound Name2-fluoro-1-[4-fluoro-3-[2-(7H-purin-6-yl)anilino]phenyl]propane-1-sulfonamide
PubChem CID141322738
Molecular FormulaC20H18F2N6O2S
Molecular Weight444.47 g/mol
Exact Mass444.12
IUPAC Name2-fluoro-1-[4-fluoro-3-[2-(7H-purin-6-yl)anilino]phenyl]propane-1-sulfonamide
SMILESCC(F)C(c1ccc(F)c(Nc2ccccc2-c2ncnc3nc[nH]c23)c1)S(N)(=O)=O
InChIInChI=1S/C20H18F2N6O2S/c1-11(21)19(31(23,29)30)12-6-7-14(22)16(8-12)28-15-5-3-2-4-13(15)17-18-20(26-9-24-17)27-10-25-18/h2-11,19,28H,1H3,(H2,23,29,30)(H,24,25,26,27)
InChIKeyJNQDZODXKOZSMD-UHFFFAOYSA-N
XLogP3.59
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2-fluoro-5-methylphenyl)-7H-purine
CID 56859242
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-fluorobenzenesulfonamide
CID 127047050
3,5-difluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
CID 139548472
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]cyclopentanesulfonamide
CID 127047243
N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,5-dimethoxybenzamide
CID 130321813
2-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide
CID 57343764
N-(2-fluorophenyl)-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 137353527
3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide
CID 57343974
N-[(1R)-1-phenylethyl]-7H-purin-6-amine
CID 2155048
(2S)-N-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
CID 40900661
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-sulfonamide
CID 127046080
N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,4-bis(trifluoromethyl)benzamide
CID 130321737

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[4-fluoro-3-[2-(7H-purin-6-yl)anilino]phenyl]propane-1-sulfonamide?
The IUPAC name of 2-fluoro-1-[4-fluoro-3-[2-(7H-purin-6-yl)anilino]phenyl]propane-1-sulfonamide (CID 141322738) is 2-fluoro-1-[4-fluoro-3-[2-(7H-purin-6-yl)anilino]phenyl]propane-1-sulfonamide.
What is the SMILES notation for 2-fluoro-1-[4-fluoro-3-[2-(7H-purin-6-yl)anilino]phenyl]propane-1-sulfonamide?
The canonical SMILES for 2-fluoro-1-[4-fluoro-3-[2-(7H-purin-6-yl)anilino]phenyl]propane-1-sulfonamide is CC(F)C(c1ccc(F)c(Nc2ccccc2-c2ncnc3nc[nH]c23)c1)S(N)(=O)=O.
What is the InChIKey of 2-fluoro-1-[4-fluoro-3-[2-(7H-purin-6-yl)anilino]phenyl]propane-1-sulfonamide?
The InChIKey is JNQDZODXKOZSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O2S/c1-11(21)19(31(23,29)30)12-6-7-14(22)16(8-12)28-15-5-3-2-4-13(15)17-18-20(26-9-24-17)27-10-25-18/h2-11,19,28H,1H3,(H2,23,29,30)(H,24,25,26,27).
What are the key properties of 2-fluoro-1-[4-fluoro-3-[2-(7H-purin-6-yl)anilino]phenyl]propane-1-sulfonamide?
2-fluoro-1-[4-fluoro-3-[2-(7H-purin-6-yl)anilino]phenyl]propane-1-sulfonamide has a molecular weight of 444.47 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[4-fluoro-3-[2-(7H-purin-6-yl)anilino]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 141322738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).