3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline

Name: 3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₀H₂₇N₅O₂S — CID 157469584

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline

SMILESCc1cc2ncc(C#N)c(N3CCCC(CCNS(N)(=O)=O)CC3)c2cc1C

InChIInChI=1S/C20H27N5O2S/c1-14-10-18-19(11-15(14)2)23-13-17(12-21)20(18)25-8-3-4-16(6-9-25)5-7-24-28(22,26)27/h10-11,13,16,24H,3-9H2,1-2H3,(H2,22,26,27)

InChIKeyBUWISNIOTSFWJL-UHFFFAOYSA-N

MW401.54 g/mol

LogP2.51

Rot. Bonds5

About 3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline

3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline (PubChem CID 157469584) has the molecular formula C₂₀H₂₇N₅O₂S and a molecular weight of 401.54 g/mol. Its IUPAC name is 3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline.

Molecular Properties

Compound Name	3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline
PubChem CID	157469584
Molecular Formula	C₂₀H₂₇N₅O₂S
Molecular Weight	401.54 g/mol
Exact Mass	401.19
IUPAC Name	3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline
SMILES	Cc1cc2ncc(C#N)c(N3CCCC(CCNS(N)(=O)=O)CC3)c2cc1C
InChI	InChI=1S/C20H27N5O2S/c1-14-10-18-19(11-15(14)2)23-13-17(12-21)20(18)25-8-3-4-16(6-9-25)5-7-24-28(22,26)27/h10-11,13,16,24H,3-9H2,1-2H3,(H2,22,26,27)
InChIKey	BUWISNIOTSFWJL-UHFFFAOYSA-N
XLogP	2.51
TPSA	112.11 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.54
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline?

The IUPAC name of 3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline (CID 157469584) is 3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline.

What is the SMILES notation for 3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline?

The canonical SMILES for 3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline is Cc1cc2ncc(C#N)c(N3CCCC(CCNS(N)(=O)=O)CC3)c2cc1C.

What is the InChIKey of 3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline?

The InChIKey is BUWISNIOTSFWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-14-10-18-19(11-15(14)2)23-13-17(12-21)20(18)25-8-3-4-16(6-9-25)5-7-24-28(22,26)27/h10-11,13,16,24H,3-9H2,1-2H3,(H2,22,26,27).

What are the key properties of 3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline?

3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline has a molecular weight of 401.54 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline is sourced from PubChem (CID 157469584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 157469584 — identifiers, structure, computed properties (public domain)

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