3-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide

C20H16BrN3O4S2 — CID 58395769

IUPAC3-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)n2c(-c3cccc(S(N)(=O)=O)c3)cc3c(Br)ccnc32)cc1
InChIInChI=1S/C20H16BrN3O4S2/c1-13-5-7-15(8-6-13)30(27,28)24-19(12-17-18(21)9-10-23-20(17)24)14-3-2-4-16(11-14)29(22,25)26/h2-12H,1H3,(H2,22,25,26)
InChIKeyDVQKXHRPUHDNDU-UHFFFAOYSA-N
MW506.40 g/mol
LogP3.66
Rot. Bonds4

About 3-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide

3-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide (PubChem CID 58395769) has the molecular formula C20H16BrN3O4S2 and a molecular weight of 506.40 g/mol. Its IUPAC name is 3-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide
PubChem CID58395769
Molecular FormulaC20H16BrN3O4S2
Molecular Weight506.40 g/mol
Exact Mass504.98
IUPAC Name3-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)n2c(-c3cccc(S(N)(=O)=O)c3)cc3c(Br)ccnc32)cc1
InChIInChI=1S/C20H16BrN3O4S2/c1-13-5-7-15(8-6-13)30(27,28)24-19(12-17-18(21)9-10-23-20(17)24)14-3-2-4-16(11-14)29(22,25)26/h2-12H,1H3,(H2,22,25,26)
InChIKeyDVQKXHRPUHDNDU-UHFFFAOYSA-N
XLogP3.66
TPSA112.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.40
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide?
The IUPAC name of 3-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide (CID 58395769) is 3-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide?
The canonical SMILES for 3-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)n2c(-c3cccc(S(N)(=O)=O)c3)cc3c(Br)ccnc32)cc1.
What is the InChIKey of 3-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide?
The InChIKey is DVQKXHRPUHDNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O4S2/c1-13-5-7-15(8-6-13)30(27,28)24-19(12-17-18(21)9-10-23-20(17)24)14-3-2-4-16(11-14)29(22,25)26/h2-12H,1H3,(H2,22,25,26).
What are the key properties of 3-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide?
3-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide has a molecular weight of 506.40 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide is sourced from PubChem (CID 58395769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).