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

C20H10ClF5N4O3S — CID 53238210

IUPACN-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2ncnc(Cl)c12
InChIInChI=1S/C20H10ClF5N4O3S/c21-18-14-11(7-27-19(14)29-8-28-18)17(31)15-12(22)5-6-13(16(15)23)30-34(32,33)10-3-1-9(2-4-10)20(24,25)26/h1-8,30H,(H,27,28,29)
InChIKeyVYWPIWIONRKEEM-UHFFFAOYSA-N
MW516.84 g/mol
LogP4.94
Rot. Bonds5

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

N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 53238210) has the molecular formula C20H10ClF5N4O3S and a molecular weight of 516.84 g/mol. Its IUPAC name is N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID53238210
Molecular FormulaC20H10ClF5N4O3S
Molecular Weight516.84 g/mol
Exact Mass516.01
IUPAC NameN-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2ncnc(Cl)c12
InChIInChI=1S/C20H10ClF5N4O3S/c21-18-14-11(7-27-19(14)29-8-28-18)17(31)15-12(22)5-6-13(16(15)23)30-34(32,33)10-3-1-9(2-4-10)20(24,25)26/h1-8,30H,(H,27,28,29)
InChIKeyVYWPIWIONRKEEM-UHFFFAOYSA-N
XLogP4.94
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.84
LogP ≤ 54.94
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-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 53238210) is N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(C(F)(F)F)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-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VYWPIWIONRKEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClF5N4O3S/c21-18-14-11(7-27-19(14)29-8-28-18)17(31)15-12(22)5-6-13(16(15)23)30-34(32,33)10-3-1-9(2-4-10)20(24,25)26/h1-8,30H,(H,27,28,29).
What are the key properties of N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 516.84 g/mol, XLogP of 4.94, 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]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 53238210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).