tert-butyl N-[[5-(3-cyano-6,7-dimethylquinolin-4-yl)-2-pyridinyl]methylsulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[6-[(sulfamoylamino)methyl]-3-pyridinyl]quinoline;methane;hydrochloride

C43H51ClN10O6S2 — CID 160913302

IUPACtert-butyl N-[[5-(3-cyano-6,7-dimethylquinolin-4-yl)-2-pyridinyl]methylsulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[6-[(sulfamoylamino)methyl]-3-pyridinyl]quinoline;methane;hydrochloride
SMILESC.C.Cc1cc2ncc(C#N)c(-c3ccc(CNS(=O)(=O)NC(=O)OC(C)(C)C)nc3)c2cc1C.Cc1cc2ncc(C#N)c(-c3ccc(CNS(N)(=O)=O)nc3)c2cc1C.Cl
InChIInChI=1S/C23H25N5O4S.C18H17N5O2S.2CH4.ClH/c1-14-8-19-20(9-15(14)2)26-12-17(10-24)21(19)16-6-7-18(25-11-16)13-27-33(30,31)28-22(29)32-23(3,4)5;1-11-5-16-17(6-12(11)2)22-9-14(7-19)18(16)13-3-4-15(21-8-13)10-23-26(20,24)25;;;/h6-9,11-12,27H,13H2,1-5H3,(H,28,29);3-6,8-9,23H,10H2,1-2H3,(H2,20,24,25);2*1H4;1H
InChIKeyUDMBKLREUMPCHG-UHFFFAOYSA-N
MW903.53 g/mol
LogP7.42
Rot. Bonds9

About tert-butyl N-[[5-(3-cyano-6,7-dimethylquinolin-4-yl)-2-pyridinyl]methylsulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[6-[(sulfamoylamino)methyl]-3-pyridinyl]quinoline;methane;hydrochloride

tert-butyl N-[[5-(3-cyano-6,7-dimethylquinolin-4-yl)-2-pyridinyl]methylsulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[6-[(sulfamoylamino)methyl]-3-pyridinyl]quinoline;methane;hydrochloride (PubChem CID 160913302) has the molecular formula C43H51ClN10O6S2 and a molecular weight of 903.53 g/mol. Its IUPAC name is tert-butyl N-[[5-(3-cyano-6,7-dimethylquinolin-4-yl)-2-pyridinyl]methylsulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[6-[(sulfamoylamino)methyl]-3-pyridinyl]quinoline;methane;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[[5-(3-cyano-6,7-dimethylquinolin-4-yl)-2-pyridinyl]methylsulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[6-[(sulfamoylamino)methyl]-3-pyridinyl]quinoline;methane;hydrochloride
PubChem CID160913302
Molecular FormulaC43H51ClN10O6S2
Molecular Weight903.53 g/mol
Exact Mass902.31
IUPAC Nametert-butyl N-[[5-(3-cyano-6,7-dimethylquinolin-4-yl)-2-pyridinyl]methylsulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[6-[(sulfamoylamino)methyl]-3-pyridinyl]quinoline;methane;hydrochloride
SMILESC.C.Cc1cc2ncc(C#N)c(-c3ccc(CNS(=O)(=O)NC(=O)OC(C)(C)C)nc3)c2cc1C.Cc1cc2ncc(C#N)c(-c3ccc(CNS(N)(=O)=O)nc3)c2cc1C.Cl
InChIInChI=1S/C23H25N5O4S.C18H17N5O2S.2CH4.ClH/c1-14-8-19-20(9-15(14)2)26-12-17(10-24)21(19)16-6-7-18(25-11-16)13-27-33(30,31)28-22(29)32-23(3,4)5;1-11-5-16-17(6-12(11)2)22-9-14(7-19)18(16)13-3-4-15(21-8-13)10-23-26(20,24)25;;;/h6-9,11-12,27H,13H2,1-5H3,(H,28,29);3-6,8-9,23H,10H2,1-2H3,(H2,20,24,25);2*1H4;1H
InChIKeyUDMBKLREUMPCHG-UHFFFAOYSA-N
XLogP7.42
TPSA255.83 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.53
LogP ≤ 57.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[[5-(3-cyano-6,7-dimethylquinolin-4-yl)-2-pyridinyl]methylsulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[6-[(sulfamoylamino)methyl]-3-pyridinyl]quinoline;methane;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(3-cyano-6,7-dimethylquinolin-4-yl)-2-pyridinyl]methylsulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[6-[(sulfamoylamino)methyl]-3-pyridinyl]quinoline;methane;hydrochloride?
The IUPAC name of tert-butyl N-[[5-(3-cyano-6,7-dimethylquinolin-4-yl)-2-pyridinyl]methylsulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[6-[(sulfamoylamino)methyl]-3-pyridinyl]quinoline;methane;hydrochloride (CID 160913302) is tert-butyl N-[[5-(3-cyano-6,7-dimethylquinolin-4-yl)-2-pyridinyl]methylsulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[6-[(sulfamoylamino)methyl]-3-pyridinyl]quinoline;methane;hydrochloride.
What is the SMILES notation for tert-butyl N-[[5-(3-cyano-6,7-dimethylquinolin-4-yl)-2-pyridinyl]methylsulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[6-[(sulfamoylamino)methyl]-3-pyridinyl]quinoline;methane;hydrochloride?
The canonical SMILES for tert-butyl N-[[5-(3-cyano-6,7-dimethylquinolin-4-yl)-2-pyridinyl]methylsulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[6-[(sulfamoylamino)methyl]-3-pyridinyl]quinoline;methane;hydrochloride is C.C.Cc1cc2ncc(C#N)c(-c3ccc(CNS(=O)(=O)NC(=O)OC(C)(C)C)nc3)c2cc1C.Cc1cc2ncc(C#N)c(-c3ccc(CNS(N)(=O)=O)nc3)c2cc1C.Cl.
What is the InChIKey of tert-butyl N-[[5-(3-cyano-6,7-dimethylquinolin-4-yl)-2-pyridinyl]methylsulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[6-[(sulfamoylamino)methyl]-3-pyridinyl]quinoline;methane;hydrochloride?
The InChIKey is UDMBKLREUMPCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S.C18H17N5O2S.2CH4.ClH/c1-14-8-19-20(9-15(14)2)26-12-17(10-24)21(19)16-6-7-18(25-11-16)13-27-33(30,31)28-22(29)32-23(3,4)5;1-11-5-16-17(6-12(11)2)22-9-14(7-19)18(16)13-3-4-15(21-8-13)10-23-26(20,24)25;;;/h6-9,11-12,27H,13H2,1-5H3,(H,28,29);3-6,8-9,23H,10H2,1-2H3,(H2,20,24,25);2*1H4;1H.
What are the key properties of tert-butyl N-[[5-(3-cyano-6,7-dimethylquinolin-4-yl)-2-pyridinyl]methylsulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[6-[(sulfamoylamino)methyl]-3-pyridinyl]quinoline;methane;hydrochloride?
tert-butyl N-[[5-(3-cyano-6,7-dimethylquinolin-4-yl)-2-pyridinyl]methylsulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[6-[(sulfamoylamino)methyl]-3-pyridinyl]quinoline;methane;hydrochloride has a molecular weight of 903.53 g/mol, XLogP of 7.42, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(3-cyano-6,7-dimethylquinolin-4-yl)-2-pyridinyl]methylsulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[6-[(sulfamoylamino)methyl]-3-pyridinyl]quinoline;methane;hydrochloride is sourced from PubChem (CID 160913302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).