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

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 Name: 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
• Molecular Formula: C₄₃H₅₁ClN₁₀O₆S₂
• Molecular Weight: 903.53 g/mol
• Exact Mass: 902.31
• IUPAC Name: 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
• SMILES: 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
• InChI: 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
• InChIKey: UDMBKLREUMPCHG-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 255.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.53
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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).

Sources

• PubChem CID 160913302 — identifiers, structure, computed properties (public domain)

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