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

C82H114Cl2FN19O8S5 — CID 158284231

IUPAC4-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
SMILESCSF.Cc1cc2ncc(C#N)c(Cl)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCC(CCNS(N)(=O)=O)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCC[C@@H](CCNS(N)(=O)=O)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCC[C@H](CCNS(N)(=O)=O)CC3)c2cc1C.Cl.NS(=O)(=O)NCCC1CCCCCC1
InChIInChI=1S/3C20H27N5O2S.C12H9ClN2.C9H20N2O2S.CH3FS.ClH/c3*1-14-10-18-19(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;1-7-3-10-11(4-8(7)2)15-6-9(5-14)12(10)13;10-14(12,13)11-8-7-9-5-3-1-2-4-6-9;1-3-2;/h3*10-11,13,16,24H,3-9H2,1-2H3,(H2,22,26,27);3-4,6H,1-2H3;9,11H,1-8H2,(H2,10,12,13);1H3;1H/t2*16-;;;;;/m10...../s1
InChIKeyFOOOXANMGHECOS-YFVAOADISA-N
MW1744.18 g/mol
LogP13.71
Rot. Bonds19

About 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

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 (PubChem CID 158284231) has the molecular formula C82H114Cl2FN19O8S5 and a molecular weight of 1744.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID158284231
Molecular FormulaC82H114Cl2FN19O8S5
Molecular Weight1744.18 g/mol
Exact Mass1741.71
IUPAC Name4-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
SMILESCSF.Cc1cc2ncc(C#N)c(Cl)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCC(CCNS(N)(=O)=O)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCC[C@@H](CCNS(N)(=O)=O)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCC[C@H](CCNS(N)(=O)=O)CC3)c2cc1C.Cl.NS(=O)(=O)NCCC1CCCCCC1
InChIInChI=1S/3C20H27N5O2S.C12H9ClN2.C9H20N2O2S.CH3FS.ClH/c3*1-14-10-18-19(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;1-7-3-10-11(4-8(7)2)15-6-9(5-14)12(10)13;10-14(12,13)11-8-7-9-5-3-1-2-4-6-9;1-3-2;/h3*10-11,13,16,24H,3-9H2,1-2H3,(H2,22,26,27);3-4,6H,1-2H3;9,11H,1-8H2,(H2,10,12,13);1H3;1H/t2*16-;;;;;/m10...../s1
InChIKeyFOOOXANMGHECOS-YFVAOADISA-N
XLogP13.71
TPSA445.20 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001744.18
LogP ≤ 513.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline
CID 157469584
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
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
disodium;6,7-dimethoxy-4-[4-(phosphonatomethyl)azepan-1-yl]quinoline-3-carbonitrile
CID 163399385
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
2-[1-(3,6,7-trimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate
CID 175341820
7-methoxy-4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]quinazoline
CID 54583395
4-[4-(3-aminopropanoyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]methanesulfonamide;chloride;hydrochloride
CID 160932066

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSF.Cc1cc2ncc(C#N)c(Cl)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCC(CCNS(N)(=O)=O)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCC[C@@H](CCNS(N)(=O)=O)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCC[C@H](CCNS(N)(=O)=O)CC3)c2cc1C.Cl.NS(=O)(=O)NCCC1CCCCCC1.
What is the InChIKey of 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?
The InChIKey is FOOOXANMGHECOS-YFVAOADISA-N. The full InChI is InChI=1S/3C20H27N5O2S.C12H9ClN2.C9H20N2O2S.CH3FS.ClH/c3*1-14-10-18-19(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;1-7-3-10-11(4-8(7)2)15-6-9(5-14)12(10)13;10-14(12,13)11-8-7-9-5-3-1-2-4-6-9;1-3-2;/h3*10-11,13,16,24H,3-9H2,1-2H3,(H2,22,26,27);3-4,6H,1-2H3;9,11H,1-8H2,(H2,10,12,13);1H3;1H/t2*16-;;;;;/m10...../s1.
What are the key properties of 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?
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 has a molecular weight of 1744.18 g/mol, XLogP of 13.71, 19 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158284231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).