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

C17H18F2N6O2S — CID 54675333

IUPAC4-(3,3-difluoropyrrolidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCC(F)(F)C2)c(Nc2ncnc3[nH]ccc23)c1
InChIInChI=1S/C17H18F2N6O2S/c1-20-28(26,27)11-2-3-14(25-7-5-17(18,19)9-25)13(8-11)24-16-12-4-6-21-15(12)22-10-23-16/h2-4,6,8,10,20H,5,7,9H2,1H3,(H2,21,22,23,24)
InChIKeyAMIRYUIZYQONAJ-UHFFFAOYSA-N
MW408.43 g/mol
LogP2.45
Rot. Bonds5

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

4-(3,3-difluoropyrrolidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide (PubChem CID 54675333) has the molecular formula C17H18F2N6O2S and a molecular weight of 408.43 g/mol. Its IUPAC name is 4-(3,3-difluoropyrrolidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide.

Molecular Properties

Compound Name4-(3,3-difluoropyrrolidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
PubChem CID54675333
Molecular FormulaC17H18F2N6O2S
Molecular Weight408.43 g/mol
Exact Mass408.12
IUPAC Name4-(3,3-difluoropyrrolidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCC(F)(F)C2)c(Nc2ncnc3[nH]ccc23)c1
InChIInChI=1S/C17H18F2N6O2S/c1-20-28(26,27)11-2-3-14(25-7-5-17(18,19)9-25)13(8-11)24-16-12-4-6-21-15(12)22-10-23-16/h2-4,6,8,10,20H,5,7,9H2,1H3,(H2,21,22,23,24)
InChIKeyAMIRYUIZYQONAJ-UHFFFAOYSA-N
XLogP2.45
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoropyrrolidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
The IUPAC name of 4-(3,3-difluoropyrrolidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide (CID 54675333) is 4-(3,3-difluoropyrrolidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide.
What is the SMILES notation for 4-(3,3-difluoropyrrolidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
The canonical SMILES for 4-(3,3-difluoropyrrolidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCC(F)(F)C2)c(Nc2ncnc3[nH]ccc23)c1.
What is the InChIKey of 4-(3,3-difluoropyrrolidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
The InChIKey is AMIRYUIZYQONAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N6O2S/c1-20-28(26,27)11-2-3-14(25-7-5-17(18,19)9-25)13(8-11)24-16-12-4-6-21-15(12)22-10-23-16/h2-4,6,8,10,20H,5,7,9H2,1H3,(H2,21,22,23,24).
What are the key properties of 4-(3,3-difluoropyrrolidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
4-(3,3-difluoropyrrolidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide has a molecular weight of 408.43 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoropyrrolidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide is sourced from PubChem (CID 54675333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).