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

C20H27N5O2S — CID 157469584

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 Name3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline
PubChem CID157469584
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name3-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
XLogP2.51
TPSA112.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-chloro-6,7-dimethylquinoline-3-carbonitrile;3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline;3-cyano-6,7-dimethyl-4-[(4R)-4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline;3-cyano-6,7-dimethyl-4-[(4S)-4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline;methyl thiohypofluorite;2-(sulfamoylamino)ethylcycloheptane;hydrochloride
CID 158284231
3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]-1,4-diazepan-1-yl]quinoline;hydrochloride
CID 158590155
6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinazoline
CID 159739862
2-[1-(3-cyano-6,7-dimethylquinolin-4-yl)piperidin-4-yl]ethylphosphonic acid
CID 167659633
disodium;6,7-dimethoxy-4-[4-(phosphonatomethyl)azepan-1-yl]quinoline-3-carbonitrile
CID 163399385
tert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide
CID 161098439
tert-butyl N-[[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfamoyl]carbamate
CID 159883569
2-[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl dihydrogen phosphite
CID 167505895
4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 156823976
7-methoxy-4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]quinazoline
CID 54583395
6,7-dimethyl-2-pyridin-2-yl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline
CID 165038150
4-[3-(methylaminomethyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 61205193

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).