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

C20H12ClF3N4O3S — CID 88937186

IUPACN-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(fluoromethyl)benzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2ccc(CF)cc2)c1F)c1c[nH]c2ncnc(Cl)c12
InChIInChI=1S/C20H12ClF3N4O3S/c21-19-15-12(8-25-20(15)27-9-26-19)18(29)16-13(23)5-6-14(17(16)24)28-32(30,31)11-3-1-10(7-22)2-4-11/h1-6,8-9,28H,7H2,(H,25,26,27)
InChIKeyVHLNZWZQGQUNJG-UHFFFAOYSA-N
MW480.86 g/mol
LogP4.39
Rot. Bonds6

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

N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(fluoromethyl)benzenesulfonamide (PubChem CID 88937186) has the molecular formula C20H12ClF3N4O3S and a molecular weight of 480.86 g/mol. Its IUPAC name is N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(fluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(fluoromethyl)benzenesulfonamide
PubChem CID88937186
Molecular FormulaC20H12ClF3N4O3S
Molecular Weight480.86 g/mol
Exact Mass480.03
IUPAC NameN-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(fluoromethyl)benzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2ccc(CF)cc2)c1F)c1c[nH]c2ncnc(Cl)c12
InChIInChI=1S/C20H12ClF3N4O3S/c21-19-15-12(8-25-20(15)27-9-26-19)18(29)16-13(23)5-6-14(17(16)24)28-32(30,31)11-3-1-10(7-22)2-4-11/h1-6,8-9,28H,7H2,(H,25,26,27)
InChIKeyVHLNZWZQGQUNJG-UHFFFAOYSA-N
XLogP4.39
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.86
LogP ≤ 54.39
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]-4-(fluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(fluoromethyl)benzenesulfonamide (CID 88937186) is N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(fluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(fluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(fluoromethyl)benzenesulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(CF)cc2)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]-4-(fluoromethyl)benzenesulfonamide?
The InChIKey is VHLNZWZQGQUNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N4O3S/c21-19-15-12(8-25-20(15)27-9-26-19)18(29)16-13(23)5-6-14(17(16)24)28-32(30,31)11-3-1-10(7-22)2-4-11/h1-6,8-9,28H,7H2,(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]-4-(fluoromethyl)benzenesulfonamide?
N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(fluoromethyl)benzenesulfonamide has a molecular weight of 480.86 g/mol, XLogP of 4.39, 6 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]-4-(fluoromethyl)benzenesulfonamide is sourced from PubChem (CID 88937186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).