4-chloro-6,7-dimethylquinoline-3-carbonitrile;3-cyano-4-[4-fluoro-4-[(sulfamoylamino)methyl]azepan-1-yl]-6,7-dimethylquinoline;1-fluoro-1-[(sulfamoylamino)methyl]cycloheptane;hydrochloride

C39H51Cl2F2N9O4S2 — CID 158750035

IUPAC4-chloro-6,7-dimethylquinoline-3-carbonitrile;3-cyano-4-[4-fluoro-4-[(sulfamoylamino)methyl]azepan-1-yl]-6,7-dimethylquinoline;1-fluoro-1-[(sulfamoylamino)methyl]cycloheptane;hydrochloride
SMILESCc1cc2ncc(C#N)c(Cl)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCC(F)(CNS(N)(=O)=O)CC3)c2cc1C.Cl.NS(=O)(=O)NCC1(F)CCCCCC1
InChIInChI=1S/C19H24FN5O2S.C12H9ClN2.C8H17FN2O2S.ClH/c1-13-8-16-17(9-14(13)2)23-11-15(10-21)18(16)25-6-3-4-19(20,5-7-25)12-24-28(22,26)27;1-7-3-10-11(4-8(7)2)15-6-9(5-14)12(10)13;9-8(7-11-14(10,12)13)5-3-1-2-4-6-8;/h8-9,11,24H,3-7,12H2,1-2H3,(H2,22,26,27);3-4,6H,1-2H3;11H,1-7H2,(H2,10,12,13);1H
InChIKeyWQBQWVGWVJSBEA-UHFFFAOYSA-N
MW882.93 g/mol
LogP6.86
Rot. Bonds7

About 4-chloro-6,7-dimethylquinoline-3-carbonitrile;3-cyano-4-[4-fluoro-4-[(sulfamoylamino)methyl]azepan-1-yl]-6,7-dimethylquinoline;1-fluoro-1-[(sulfamoylamino)methyl]cycloheptane;hydrochloride

4-chloro-6,7-dimethylquinoline-3-carbonitrile;3-cyano-4-[4-fluoro-4-[(sulfamoylamino)methyl]azepan-1-yl]-6,7-dimethylquinoline;1-fluoro-1-[(sulfamoylamino)methyl]cycloheptane;hydrochloride (PubChem CID 158750035) has the molecular formula C39H51Cl2F2N9O4S2 and a molecular weight of 882.93 g/mol. Its IUPAC name is 4-chloro-6,7-dimethylquinoline-3-carbonitrile;3-cyano-4-[4-fluoro-4-[(sulfamoylamino)methyl]azepan-1-yl]-6,7-dimethylquinoline;1-fluoro-1-[(sulfamoylamino)methyl]cycloheptane;hydrochloride.

Molecular Properties

Compound Name4-chloro-6,7-dimethylquinoline-3-carbonitrile;3-cyano-4-[4-fluoro-4-[(sulfamoylamino)methyl]azepan-1-yl]-6,7-dimethylquinoline;1-fluoro-1-[(sulfamoylamino)methyl]cycloheptane;hydrochloride
PubChem CID158750035
Molecular FormulaC39H51Cl2F2N9O4S2
Molecular Weight882.93 g/mol
Exact Mass881.29
IUPAC Name4-chloro-6,7-dimethylquinoline-3-carbonitrile;3-cyano-4-[4-fluoro-4-[(sulfamoylamino)methyl]azepan-1-yl]-6,7-dimethylquinoline;1-fluoro-1-[(sulfamoylamino)methyl]cycloheptane;hydrochloride
SMILESCc1cc2ncc(C#N)c(Cl)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCC(F)(CNS(N)(=O)=O)CC3)c2cc1C.Cl.NS(=O)(=O)NCC1(F)CCCCCC1
InChIInChI=1S/C19H24FN5O2S.C12H9ClN2.C8H17FN2O2S.ClH/c1-13-8-16-17(9-14(13)2)23-11-15(10-21)18(16)25-6-3-4-19(20,5-7-25)12-24-28(22,26)27;1-7-3-10-11(4-8(7)2)15-6-9(5-14)12(10)13;9-8(7-11-14(10,12)13)5-3-1-2-4-6-8;/h8-9,11,24H,3-7,12H2,1-2H3,(H2,22,26,27);3-4,6H,1-2H3;11H,1-7H2,(H2,10,12,13);1H
InChIKeyWQBQWVGWVJSBEA-UHFFFAOYSA-N
XLogP6.86
TPSA220.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.93
LogP ≤ 56.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-chloro-6,7-dimethylquinoline-3-carbonitrile;3-cyano-4-[4-fluoro-4-[(sulfamoylamino)methyl]azepan-1-yl]-6,7-dimethylquinoline;1-fluoro-1-[(sulfamoylamino)methyl]cycloheptane;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6,7-dimethylquinoline-3-carbonitrile;3-cyano-4-[4-fluoro-4-[(sulfamoylamino)methyl]azepan-1-yl]-6,7-dimethylquinoline;1-fluoro-1-[(sulfamoylamino)methyl]cycloheptane;hydrochloride?
The IUPAC name of 4-chloro-6,7-dimethylquinoline-3-carbonitrile;3-cyano-4-[4-fluoro-4-[(sulfamoylamino)methyl]azepan-1-yl]-6,7-dimethylquinoline;1-fluoro-1-[(sulfamoylamino)methyl]cycloheptane;hydrochloride (CID 158750035) is 4-chloro-6,7-dimethylquinoline-3-carbonitrile;3-cyano-4-[4-fluoro-4-[(sulfamoylamino)methyl]azepan-1-yl]-6,7-dimethylquinoline;1-fluoro-1-[(sulfamoylamino)methyl]cycloheptane;hydrochloride.
What is the SMILES notation for 4-chloro-6,7-dimethylquinoline-3-carbonitrile;3-cyano-4-[4-fluoro-4-[(sulfamoylamino)methyl]azepan-1-yl]-6,7-dimethylquinoline;1-fluoro-1-[(sulfamoylamino)methyl]cycloheptane;hydrochloride?
The canonical SMILES for 4-chloro-6,7-dimethylquinoline-3-carbonitrile;3-cyano-4-[4-fluoro-4-[(sulfamoylamino)methyl]azepan-1-yl]-6,7-dimethylquinoline;1-fluoro-1-[(sulfamoylamino)methyl]cycloheptane;hydrochloride is Cc1cc2ncc(C#N)c(Cl)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCC(F)(CNS(N)(=O)=O)CC3)c2cc1C.Cl.NS(=O)(=O)NCC1(F)CCCCCC1.
What is the InChIKey of 4-chloro-6,7-dimethylquinoline-3-carbonitrile;3-cyano-4-[4-fluoro-4-[(sulfamoylamino)methyl]azepan-1-yl]-6,7-dimethylquinoline;1-fluoro-1-[(sulfamoylamino)methyl]cycloheptane;hydrochloride?
The InChIKey is WQBQWVGWVJSBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O2S.C12H9ClN2.C8H17FN2O2S.ClH/c1-13-8-16-17(9-14(13)2)23-11-15(10-21)18(16)25-6-3-4-19(20,5-7-25)12-24-28(22,26)27;1-7-3-10-11(4-8(7)2)15-6-9(5-14)12(10)13;9-8(7-11-14(10,12)13)5-3-1-2-4-6-8;/h8-9,11,24H,3-7,12H2,1-2H3,(H2,22,26,27);3-4,6H,1-2H3;11H,1-7H2,(H2,10,12,13);1H.
What are the key properties of 4-chloro-6,7-dimethylquinoline-3-carbonitrile;3-cyano-4-[4-fluoro-4-[(sulfamoylamino)methyl]azepan-1-yl]-6,7-dimethylquinoline;1-fluoro-1-[(sulfamoylamino)methyl]cycloheptane;hydrochloride?
4-chloro-6,7-dimethylquinoline-3-carbonitrile;3-cyano-4-[4-fluoro-4-[(sulfamoylamino)methyl]azepan-1-yl]-6,7-dimethylquinoline;1-fluoro-1-[(sulfamoylamino)methyl]cycloheptane;hydrochloride has a molecular weight of 882.93 g/mol, XLogP of 6.86, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6,7-dimethylquinoline-3-carbonitrile;3-cyano-4-[4-fluoro-4-[(sulfamoylamino)methyl]azepan-1-yl]-6,7-dimethylquinoline;1-fluoro-1-[(sulfamoylamino)methyl]cycloheptane;hydrochloride is sourced from PubChem (CID 158750035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).