N-(3-chloro-5-methoxy-1H-indol-7-yl)-3-cyanobenzenesulfinamide

C16H12ClN3O2S — CID 164863466

IUPACN-(3-chloro-5-methoxy-1H-indol-7-yl)-3-cyanobenzenesulfinamide
SMILESCOc1cc(NS(=O)c2cccc(C#N)c2)c2[nH]cc(Cl)c2c1
InChIInChI=1S/C16H12ClN3O2S/c1-22-11-6-13-14(17)9-19-16(13)15(7-11)20-23(21)12-4-2-3-10(5-12)8-18/h2-7,9,19-20H,1H3
InChIKeyXMULZEBFZQZCJL-UHFFFAOYSA-N
MW345.81 g/mol
LogP3.84
Rot. Bonds4

About N-(3-chloro-5-methoxy-1H-indol-7-yl)-3-cyanobenzenesulfinamide

N-(3-chloro-5-methoxy-1H-indol-7-yl)-3-cyanobenzenesulfinamide (PubChem CID 164863466) has the molecular formula C16H12ClN3O2S and a molecular weight of 345.81 g/mol. Its IUPAC name is N-(3-chloro-5-methoxy-1H-indol-7-yl)-3-cyanobenzenesulfinamide.

Molecular Properties

Compound NameN-(3-chloro-5-methoxy-1H-indol-7-yl)-3-cyanobenzenesulfinamide
PubChem CID164863466
Molecular FormulaC16H12ClN3O2S
Molecular Weight345.81 g/mol
Exact Mass345.03
IUPAC NameN-(3-chloro-5-methoxy-1H-indol-7-yl)-3-cyanobenzenesulfinamide
SMILESCOc1cc(NS(=O)c2cccc(C#N)c2)c2[nH]cc(Cl)c2c1
InChIInChI=1S/C16H12ClN3O2S/c1-22-11-6-13-14(17)9-19-16(13)15(7-11)20-23(21)12-4-2-3-10(5-12)8-18/h2-7,9,19-20H,1H3
InChIKeyXMULZEBFZQZCJL-UHFFFAOYSA-N
XLogP3.84
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-methoxy-1H-indol-7-yl)-3-cyanobenzenesulfinamide?
The IUPAC name of N-(3-chloro-5-methoxy-1H-indol-7-yl)-3-cyanobenzenesulfinamide (CID 164863466) is N-(3-chloro-5-methoxy-1H-indol-7-yl)-3-cyanobenzenesulfinamide.
What is the SMILES notation for N-(3-chloro-5-methoxy-1H-indol-7-yl)-3-cyanobenzenesulfinamide?
The canonical SMILES for N-(3-chloro-5-methoxy-1H-indol-7-yl)-3-cyanobenzenesulfinamide is COc1cc(NS(=O)c2cccc(C#N)c2)c2[nH]cc(Cl)c2c1.
What is the InChIKey of N-(3-chloro-5-methoxy-1H-indol-7-yl)-3-cyanobenzenesulfinamide?
The InChIKey is XMULZEBFZQZCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2S/c1-22-11-6-13-14(17)9-19-16(13)15(7-11)20-23(21)12-4-2-3-10(5-12)8-18/h2-7,9,19-20H,1H3.
What are the key properties of N-(3-chloro-5-methoxy-1H-indol-7-yl)-3-cyanobenzenesulfinamide?
N-(3-chloro-5-methoxy-1H-indol-7-yl)-3-cyanobenzenesulfinamide has a molecular weight of 345.81 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-5-methoxy-1H-indol-7-yl)-3-cyanobenzenesulfinamide is sourced from PubChem (CID 164863466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).