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

C25H20ClN5O2S — CID 162665148

IUPAC4-[4-(benzylamino)-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(NCc4ccccc4)ncnc32)cc1
InChIInChI=1S/C25H20ClN5O2S/c26-19-8-6-18(7-9-19)22-15-31(20-10-12-21(13-11-20)34(27,32)33)25-23(22)24(29-16-30-25)28-14-17-4-2-1-3-5-17/h1-13,15-16H,14H2,(H2,27,32,33)(H,28,29,30)
InChIKeyRBSIFOXWXDSXKH-UHFFFAOYSA-N
MW489.99 g/mol
LogP5.00
Rot. Bonds6

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

4-[4-(benzylamino)-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (PubChem CID 162665148) has the molecular formula C25H20ClN5O2S and a molecular weight of 489.99 g/mol. Its IUPAC name is 4-[4-(benzylamino)-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(benzylamino)-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
PubChem CID162665148
Molecular FormulaC25H20ClN5O2S
Molecular Weight489.99 g/mol
Exact Mass489.10
IUPAC Name4-[4-(benzylamino)-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(NCc4ccccc4)ncnc32)cc1
InChIInChI=1S/C25H20ClN5O2S/c26-19-8-6-18(7-9-19)22-15-31(20-10-12-21(13-11-20)34(27,32)33)25-23(22)24(29-16-30-25)28-14-17-4-2-1-3-5-17/h1-13,15-16H,14H2,(H2,27,32,33)(H,28,29,30)
InChIKeyRBSIFOXWXDSXKH-UHFFFAOYSA-N
XLogP5.00
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.99
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzylamino)-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(benzylamino)-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (CID 162665148) is 4-[4-(benzylamino)-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(benzylamino)-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(benzylamino)-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(NCc4ccccc4)ncnc32)cc1.
What is the InChIKey of 4-[4-(benzylamino)-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The InChIKey is RBSIFOXWXDSXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O2S/c26-19-8-6-18(7-9-19)22-15-31(20-10-12-21(13-11-20)34(27,32)33)25-23(22)24(29-16-30-25)28-14-17-4-2-1-3-5-17/h1-13,15-16H,14H2,(H2,27,32,33)(H,28,29,30).
What are the key properties of 4-[4-(benzylamino)-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
4-[4-(benzylamino)-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide has a molecular weight of 489.99 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzylamino)-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is sourced from PubChem (CID 162665148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).