4-chloro-2-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

C20H15Cl2N5O3S — CID 86644193

IUPAC4-chloro-2-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c(Nc4cc(Cl)ccc4C(N)=O)nc(Cl)nc32)cc1
InChIInChI=1S/C20H15Cl2N5O3S/c1-11-2-5-13(6-3-11)31(29,30)27-9-8-15-18(25-20(22)26-19(15)27)24-16-10-12(21)4-7-14(16)17(23)28/h2-10H,1H3,(H2,23,28)(H,24,25,26)
InChIKeyLNUOOQQWUPWQOG-UHFFFAOYSA-N
MW476.35 g/mol
LogP4.13
Rot. Bonds5

About 4-chloro-2-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

4-chloro-2-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 86644193) has the molecular formula C20H15Cl2N5O3S and a molecular weight of 476.35 g/mol. Its IUPAC name is 4-chloro-2-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name4-chloro-2-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
PubChem CID86644193
Molecular FormulaC20H15Cl2N5O3S
Molecular Weight476.35 g/mol
Exact Mass475.03
IUPAC Name4-chloro-2-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c(Nc4cc(Cl)ccc4C(N)=O)nc(Cl)nc32)cc1
InChIInChI=1S/C20H15Cl2N5O3S/c1-11-2-5-13(6-3-11)31(29,30)27-9-8-15-18(25-20(22)26-19(15)27)24-16-10-12(21)4-7-14(16)17(23)28/h2-10H,1H3,(H2,23,28)(H,24,25,26)
InChIKeyLNUOOQQWUPWQOG-UHFFFAOYSA-N
XLogP4.13
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.35
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-chloro-2-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of 4-chloro-2-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (CID 86644193) is 4-chloro-2-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 4-chloro-2-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 4-chloro-2-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is Cc1ccc(S(=O)(=O)n2ccc3c(Nc4cc(Cl)ccc4C(N)=O)nc(Cl)nc32)cc1.
What is the InChIKey of 4-chloro-2-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
The InChIKey is LNUOOQQWUPWQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N5O3S/c1-11-2-5-13(6-3-11)31(29,30)27-9-8-15-18(25-20(22)26-19(15)27)24-16-10-12(21)4-7-14(16)17(23)28/h2-10H,1H3,(H2,23,28)(H,24,25,26).
What are the key properties of 4-chloro-2-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
4-chloro-2-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 476.35 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 86644193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).