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

C18H12Cl2N4O2S — CID 162659694

IUPAC4-[4-chloro-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(Cl)ncnc32)cc1
InChIInChI=1S/C18H12Cl2N4O2S/c19-12-3-1-11(2-4-12)15-9-24(18-16(15)17(20)22-10-23-18)13-5-7-14(8-6-13)27(21,25)26/h1-10H,(H2,21,25,26)
InChIKeyZAOLLRVIWFMSMX-UHFFFAOYSA-N
MW419.29 g/mol
LogP4.04
Rot. Bonds3

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

4-[4-chloro-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (PubChem CID 162659694) has the molecular formula C18H12Cl2N4O2S and a molecular weight of 419.29 g/mol. Its IUPAC name is 4-[4-chloro-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
PubChem CID162659694
Molecular FormulaC18H12Cl2N4O2S
Molecular Weight419.29 g/mol
Exact Mass418.01
IUPAC Name4-[4-chloro-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(Cl)ncnc32)cc1
InChIInChI=1S/C18H12Cl2N4O2S/c19-12-3-1-11(2-4-12)15-9-24(18-16(15)17(20)22-10-23-18)13-5-7-14(8-6-13)27(21,25)26/h1-10H,(H2,21,25,26)
InChIKeyZAOLLRVIWFMSMX-UHFFFAOYSA-N
XLogP4.04
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.29
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The IUPAC name of 4-[4-chloro-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (CID 162659694) is 4-[4-chloro-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-chloro-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-chloro-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(Cl)ncnc32)cc1.
What is the InChIKey of 4-[4-chloro-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The InChIKey is ZAOLLRVIWFMSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4O2S/c19-12-3-1-11(2-4-12)15-9-24(18-16(15)17(20)22-10-23-18)13-5-7-14(8-6-13)27(21,25)26/h1-10H,(H2,21,25,26).
What are the key properties of 4-[4-chloro-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
4-[4-chloro-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide has a molecular weight of 419.29 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is sourced from PubChem (CID 162659694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).