N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide

C19H9ClF4N4O3S — CID 53237287

IUPACN-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)c1c[nH]c2ncnc(Cl)c12
InChIInChI=1S/C19H9ClF4N4O3S/c20-18-14-9(6-25-19(14)27-7-26-18)17(29)15-11(23)3-4-12(16(15)24)28-32(30,31)13-5-8(21)1-2-10(13)22/h1-7,28H,(H,25,26,27)
InChIKeyIYKDJGMGGIASRF-UHFFFAOYSA-N
MW484.82 g/mol
LogP4.20
Rot. Bonds5

About N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide

N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 53237287) has the molecular formula C19H9ClF4N4O3S and a molecular weight of 484.82 g/mol. Its IUPAC name is N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
PubChem CID53237287
Molecular FormulaC19H9ClF4N4O3S
Molecular Weight484.82 g/mol
Exact Mass484.00
IUPAC NameN-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)c1c[nH]c2ncnc(Cl)c12
InChIInChI=1S/C19H9ClF4N4O3S/c20-18-14-9(6-25-19(14)27-7-26-18)17(29)15-11(23)3-4-12(16(15)24)28-32(30,31)13-5-8(21)1-2-10(13)22/h1-7,28H,(H,25,26,27)
InChIKeyIYKDJGMGGIASRF-UHFFFAOYSA-N
XLogP4.20
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.82
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide (CID 53237287) is N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)c1c[nH]c2ncnc(Cl)c12.
What is the InChIKey of N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is IYKDJGMGGIASRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9ClF4N4O3S/c20-18-14-9(6-25-19(14)27-7-26-18)17(29)15-11(23)3-4-12(16(15)24)28-32(30,31)13-5-8(21)1-2-10(13)22/h1-7,28H,(H,25,26,27).
What are the key properties of N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 484.82 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 53237287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).