2-chloro-5-[3-(2-chloro-4-pyridinyl)-1H-indole-6-carbonyl]benzenesulfonamide

C20H13Cl2N3O3S — CID 87178887

IUPAC2-chloro-5-[3-(2-chloro-4-pyridinyl)-1H-indole-6-carbonyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cc(C(=O)c2ccc3c(-c4ccnc(Cl)c4)c[nH]c3c2)ccc1Cl
InChIInChI=1S/C20H13Cl2N3O3S/c21-16-4-2-13(8-18(16)29(23,27)28)20(26)12-1-3-14-15(10-25-17(14)7-12)11-5-6-24-19(22)9-11/h1-10,25H,(H2,23,27,28)
InChIKeyZRROECBWRANJSU-UHFFFAOYSA-N
MW446.32 g/mol
LogP4.42
Rot. Bonds4

About 2-chloro-5-[3-(2-chloro-4-pyridinyl)-1H-indole-6-carbonyl]benzenesulfonamide

2-chloro-5-[3-(2-chloro-4-pyridinyl)-1H-indole-6-carbonyl]benzenesulfonamide (PubChem CID 87178887) has the molecular formula C20H13Cl2N3O3S and a molecular weight of 446.32 g/mol. Its IUPAC name is 2-chloro-5-[3-(2-chloro-4-pyridinyl)-1H-indole-6-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-[3-(2-chloro-4-pyridinyl)-1H-indole-6-carbonyl]benzenesulfonamide
PubChem CID87178887
Molecular FormulaC20H13Cl2N3O3S
Molecular Weight446.32 g/mol
Exact Mass445.01
IUPAC Name2-chloro-5-[3-(2-chloro-4-pyridinyl)-1H-indole-6-carbonyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cc(C(=O)c2ccc3c(-c4ccnc(Cl)c4)c[nH]c3c2)ccc1Cl
InChIInChI=1S/C20H13Cl2N3O3S/c21-16-4-2-13(8-18(16)29(23,27)28)20(26)12-1-3-14-15(10-25-17(14)7-12)11-5-6-24-19(22)9-11/h1-10,25H,(H2,23,27,28)
InChIKeyZRROECBWRANJSU-UHFFFAOYSA-N
XLogP4.42
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.32
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-(2-chloro-4-pyridinyl)-1H-indole-6-carbonyl]benzenesulfonamide?
The IUPAC name of 2-chloro-5-[3-(2-chloro-4-pyridinyl)-1H-indole-6-carbonyl]benzenesulfonamide (CID 87178887) is 2-chloro-5-[3-(2-chloro-4-pyridinyl)-1H-indole-6-carbonyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-[3-(2-chloro-4-pyridinyl)-1H-indole-6-carbonyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-5-[3-(2-chloro-4-pyridinyl)-1H-indole-6-carbonyl]benzenesulfonamide is NS(=O)(=O)c1cc(C(=O)c2ccc3c(-c4ccnc(Cl)c4)c[nH]c3c2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[3-(2-chloro-4-pyridinyl)-1H-indole-6-carbonyl]benzenesulfonamide?
The InChIKey is ZRROECBWRANJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N3O3S/c21-16-4-2-13(8-18(16)29(23,27)28)20(26)12-1-3-14-15(10-25-17(14)7-12)11-5-6-24-19(22)9-11/h1-10,25H,(H2,23,27,28).
What are the key properties of 2-chloro-5-[3-(2-chloro-4-pyridinyl)-1H-indole-6-carbonyl]benzenesulfonamide?
2-chloro-5-[3-(2-chloro-4-pyridinyl)-1H-indole-6-carbonyl]benzenesulfonamide has a molecular weight of 446.32 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-(2-chloro-4-pyridinyl)-1H-indole-6-carbonyl]benzenesulfonamide is sourced from PubChem (CID 87178887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).