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

C20H11Cl2F3N4O3S — CID 25171027

IUPAC4-chloro-N-[5-chloro-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ncnc2[nH]ccc12
InChIInChI=1S/C20H11Cl2F3N4O3S/c21-10-1-3-12(18(30)17-13-5-6-26-19(13)28-9-27-17)16(7-10)29-33(31,32)11-2-4-15(22)14(8-11)20(23,24)25/h1-9,29H,(H,26,27,28)
InChIKeyXMKAUFLYHCMWKI-UHFFFAOYSA-N
MW515.30 g/mol
LogP5.32
Rot. Bonds5

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

4-chloro-N-[5-chloro-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 25171027) has the molecular formula C20H11Cl2F3N4O3S and a molecular weight of 515.30 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-chloro-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID25171027
Molecular FormulaC20H11Cl2F3N4O3S
Molecular Weight515.30 g/mol
Exact Mass513.99
IUPAC Name4-chloro-N-[5-chloro-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ncnc2[nH]ccc12
InChIInChI=1S/C20H11Cl2F3N4O3S/c21-10-1-3-12(18(30)17-13-5-6-26-19(13)28-9-27-17)16(7-10)29-33(31,32)11-2-4-15(22)14(8-11)20(23,24)25/h1-9,29H,(H,26,27,28)
InChIKeyXMKAUFLYHCMWKI-UHFFFAOYSA-N
XLogP5.32
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.30
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-chloro-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 25171027) is 4-chloro-N-[5-chloro-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-chloro-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-chloro-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is O=C(c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ncnc2[nH]ccc12.
What is the InChIKey of 4-chloro-N-[5-chloro-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XMKAUFLYHCMWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2F3N4O3S/c21-10-1-3-12(18(30)17-13-5-6-26-19(13)28-9-27-17)16(7-10)29-33(31,32)11-2-4-15(22)14(8-11)20(23,24)25/h1-9,29H,(H,26,27,28).
What are the key properties of 4-chloro-N-[5-chloro-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[5-chloro-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 515.30 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-chloro-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 25171027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).