4-(3,3-difluoropiperidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide

C18H20F2N6O2S — CID 54675262

IUPAC4-(3,3-difluoropiperidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCCC(F)(F)C2)c(Nc2ncnc3[nH]ccc23)c1
InChIInChI=1S/C18H20F2N6O2S/c1-21-29(27,28)12-3-4-15(26-8-2-6-18(19,20)10-26)14(9-12)25-17-13-5-7-22-16(13)23-11-24-17/h3-5,7,9,11,21H,2,6,8,10H2,1H3,(H2,22,23,24,25)
InChIKeyVGLUBYVVGKUHCL-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.85
Rot. Bonds5

About 4-(3,3-difluoropiperidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide

4-(3,3-difluoropiperidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide (PubChem CID 54675262) has the molecular formula C18H20F2N6O2S and a molecular weight of 422.46 g/mol. Its IUPAC name is 4-(3,3-difluoropiperidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide.

Molecular Properties

Compound Name4-(3,3-difluoropiperidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
PubChem CID54675262
Molecular FormulaC18H20F2N6O2S
Molecular Weight422.46 g/mol
Exact Mass422.13
IUPAC Name4-(3,3-difluoropiperidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCCC(F)(F)C2)c(Nc2ncnc3[nH]ccc23)c1
InChIInChI=1S/C18H20F2N6O2S/c1-21-29(27,28)12-3-4-15(26-8-2-6-18(19,20)10-26)14(9-12)25-17-13-5-7-22-16(13)23-11-24-17/h3-5,7,9,11,21H,2,6,8,10H2,1H3,(H2,22,23,24,25)
InChIKeyVGLUBYVVGKUHCL-UHFFFAOYSA-N
XLogP2.85
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

DB-02197
CID 5288527
3-[(5-Bromo-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl)amino]-N-Methyl-4-(Morpholin-4-Yl)benzenesulfonamide
CID 70648683
3-[(5-Chloro-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl)amino]-N-Methyl-4-(Morpholin-4-Yl)benzenesulfonamide
CID 70649546
N-(2-(dimethylamino)ethyl)-4-((4-(imidazo(1,2-a)pyridin-3-yl)pyrimidin-2-yl)amino)benzene-1-sulfonamide
CID 6539027
4-[(4-{2-Methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]benzene-1-sulfonamide
CID 6539011
Sulfonamide deriv. 3a
CID 6539024
Sulfonamide deriv. 3e
CID 6539028
Pyrrolopyrimidine 20
CID 23646632
3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide
CID 54675374
4-(dimethylamino)-N-methyl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
CID 54675501
N-(3-(3-(9H-purin-6-yl)pyridin-2-ylamino)-2,4-difluorophenyl)pyridin-3-sulfonamide
CID 57345328
1-(Benzenesulfonyl)-4-piperazin-1-ylpyrrolo[3,2-c]pyridine
CID 67156504

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoropiperidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
The IUPAC name of 4-(3,3-difluoropiperidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide (CID 54675262) is 4-(3,3-difluoropiperidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide.
What is the SMILES notation for 4-(3,3-difluoropiperidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
The canonical SMILES for 4-(3,3-difluoropiperidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCCC(F)(F)C2)c(Nc2ncnc3[nH]ccc23)c1.
What is the InChIKey of 4-(3,3-difluoropiperidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
The InChIKey is VGLUBYVVGKUHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N6O2S/c1-21-29(27,28)12-3-4-15(26-8-2-6-18(19,20)10-26)14(9-12)25-17-13-5-7-22-16(13)23-11-24-17/h3-5,7,9,11,21H,2,6,8,10H2,1H3,(H2,22,23,24,25).
What are the key properties of 4-(3,3-difluoropiperidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
4-(3,3-difluoropiperidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide has a molecular weight of 422.46 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoropiperidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide is sourced from PubChem (CID 54675262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).