4-[4-(4-chloroanilino)-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide

C24H17Cl2N5O2S — CID 162663253

IUPAC4-[4-(4-chloroanilino)-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(Nc4ccc(Cl)cc4)ncnc32)cc1
InChIInChI=1S/C24H17Cl2N5O2S/c25-16-3-1-15(2-4-16)21-13-31(19-9-11-20(12-10-19)34(27,32)33)24-22(21)23(28-14-29-24)30-18-7-5-17(26)6-8-18/h1-14H,(H2,27,32,33)(H,28,29,30)
InChIKeyFTJWMKLYRIRWMN-UHFFFAOYSA-N
MW510.41 g/mol
LogP5.79
Rot. Bonds5

About 4-[4-(4-chloroanilino)-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide

4-[4-(4-chloroanilino)-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (PubChem CID 162663253) has the molecular formula C24H17Cl2N5O2S and a molecular weight of 510.41 g/mol. Its IUPAC name is 4-[4-(4-chloroanilino)-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-chloroanilino)-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
PubChem CID162663253
Molecular FormulaC24H17Cl2N5O2S
Molecular Weight510.41 g/mol
Exact Mass509.05
IUPAC Name4-[4-(4-chloroanilino)-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(Nc4ccc(Cl)cc4)ncnc32)cc1
InChIInChI=1S/C24H17Cl2N5O2S/c25-16-3-1-15(2-4-16)21-13-31(19-9-11-20(12-10-19)34(27,32)33)24-22(21)23(28-14-29-24)30-18-7-5-17(26)6-8-18/h1-14H,(H2,27,32,33)(H,28,29,30)
InChIKeyFTJWMKLYRIRWMN-UHFFFAOYSA-N
XLogP5.79
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.41
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-(4-chloroanilino)-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide with MolForge

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Related Compounds

3-[[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 70648685
N-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-piperidinyl]benzenesulfonamide
CID 71460978
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide
CID 135156190
N-[2-chloro-5-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide
CID 141461671
3-[[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 54675413
N-methyl-3-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 67996588
3-[[5-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 70648329
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-4-fluorobenzenesulfonamide
CID 135156382
N-[2-chloro-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide
CID 141461655
Rebalance
CID 451490
N-[2-(4-chlorophenyl)ethyl]-5,7-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 4577200
4-chloro-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide
CID 155526035

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chloroanilino)-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(4-chloroanilino)-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (CID 162663253) is 4-[4-(4-chloroanilino)-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(4-chloroanilino)-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(4-chloroanilino)-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(Nc4ccc(Cl)cc4)ncnc32)cc1.
What is the InChIKey of 4-[4-(4-chloroanilino)-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The InChIKey is FTJWMKLYRIRWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2N5O2S/c25-16-3-1-15(2-4-16)21-13-31(19-9-11-20(12-10-19)34(27,32)33)24-22(21)23(28-14-29-24)30-18-7-5-17(26)6-8-18/h1-14H,(H2,27,32,33)(H,28,29,30).
What are the key properties of 4-[4-(4-chloroanilino)-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
4-[4-(4-chloroanilino)-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide has a molecular weight of 510.41 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chloroanilino)-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is sourced from PubChem (CID 162663253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).