4-chloro-2-fluoro-N-[2-fluoro-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide

C19H13ClF2N4O2S — CID 90114958

IUPAC4-chloro-2-fluoro-N-[2-fluoro-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide
SMILESCc1cc2c(-c3ccc(NS(=O)(=O)c4ccc(Cl)cc4F)c(F)c3)ncnc2[nH]1
InChIInChI=1S/C19H13ClF2N4O2S/c1-10-6-13-18(23-9-24-19(13)25-10)11-2-4-16(14(21)7-11)26-29(27,28)17-5-3-12(20)8-15(17)22/h2-9,26H,1H3,(H,23,24,25)
InChIKeyQBGXFLBTVCHDAG-UHFFFAOYSA-N
MW434.86 g/mol
LogP4.67
Rot. Bonds4

About 4-chloro-2-fluoro-N-[2-fluoro-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide

4-chloro-2-fluoro-N-[2-fluoro-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide (PubChem CID 90114958) has the molecular formula C19H13ClF2N4O2S and a molecular weight of 434.86 g/mol. Its IUPAC name is 4-chloro-2-fluoro-N-[2-fluoro-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2-fluoro-N-[2-fluoro-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide
PubChem CID90114958
Molecular FormulaC19H13ClF2N4O2S
Molecular Weight434.86 g/mol
Exact Mass434.04
IUPAC Name4-chloro-2-fluoro-N-[2-fluoro-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide
SMILESCc1cc2c(-c3ccc(NS(=O)(=O)c4ccc(Cl)cc4F)c(F)c3)ncnc2[nH]1
InChIInChI=1S/C19H13ClF2N4O2S/c1-10-6-13-18(23-9-24-19(13)25-10)11-2-4-16(14(21)7-11)26-29(27,28)17-5-3-12(20)8-15(17)22/h2-9,26H,1H3,(H,23,24,25)
InChIKeyQBGXFLBTVCHDAG-UHFFFAOYSA-N
XLogP4.67
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.86
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-N-[2-fluoro-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-2-fluoro-N-[2-fluoro-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide (CID 90114958) is 4-chloro-2-fluoro-N-[2-fluoro-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-2-fluoro-N-[2-fluoro-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-2-fluoro-N-[2-fluoro-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide is Cc1cc2c(-c3ccc(NS(=O)(=O)c4ccc(Cl)cc4F)c(F)c3)ncnc2[nH]1.
What is the InChIKey of 4-chloro-2-fluoro-N-[2-fluoro-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide?
The InChIKey is QBGXFLBTVCHDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N4O2S/c1-10-6-13-18(23-9-24-19(13)25-10)11-2-4-16(14(21)7-11)26-29(27,28)17-5-3-12(20)8-15(17)22/h2-9,26H,1H3,(H,23,24,25).
What are the key properties of 4-chloro-2-fluoro-N-[2-fluoro-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide?
4-chloro-2-fluoro-N-[2-fluoro-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide has a molecular weight of 434.86 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-N-[2-fluoro-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 90114958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).