tert-butyl N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methylsulfamoyl]carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;1-fluoro-1-[(sulfamoylamino)methyl]cycloheptane;hydrochloride

C44H59Cl2F2N9O6S2 — CID 157365775

About tert-butyl N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methylsulfamoyl]carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;1-fluoro-1-[(sulfamoylamino)methyl]cycloheptane;hydrochloride

tert-butyl N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methylsulfamoyl]carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;1-fluoro-1-[(sulfamoylamino)methyl]cycloheptane;hydrochloride (PubChem CID 157365775) has the molecular formula C44H59Cl2F2N9O6S2 and a molecular weight of 983.05 g/mol. Its IUPAC name is tert-butyl N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methylsulfamoyl]carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;1-fluoro-1-[(sulfamoylamino)methyl]cycloheptane;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methylsulfamoyl]carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;1-fluoro-1-[(sulfamoylamino)methyl]cycloheptane;hydrochloride
• PubChem CID: 157365775
• Molecular Formula: C44H59Cl2F2N9O6S2
• Molecular Weight: 983.05 g/mol
• Exact Mass: 981.34
• IUPAC Name: tert-butyl N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methylsulfamoyl]carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;1-fluoro-1-[(sulfamoylamino)methyl]cycloheptane;hydrochloride
• SMILES: Cc1cc2ncc(C#N)c(Cl)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCC(F)(CNS(=O)(=O)NC(=O)OC(C)(C)C)CC3)c2cc1C.Cl.NS(=O)(=O)NCC1(F)CCCCCC1
• InChI: InChI=1S/C24H32FN5O4S.C12H9ClN2.C8H17FN2O2S.ClH/c1-16-11-19-20(12-17(16)2)27-14-18(13-26)21(19)30-9-6-7-24(25,8-10-30)15-28-35(32,33)29-22(31)34-23(3,4)5;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;/h11-12,14,28H,6-10,15H2,1-5H3,(H,29,31);3-4,6H,1-2H3;11H,1-7H2,(H2,10,12,13);1H
• InChIKey: YGVCHIQSUQQJEQ-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 233.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.05
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methylsulfamoyl]carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;1-fluoro-1-[(sulfamoylamino)methyl]cycloheptane;hydrochloride?

The IUPAC name of tert-butyl N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methylsulfamoyl]carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;1-fluoro-1-[(sulfamoylamino)methyl]cycloheptane;hydrochloride (CID 157365775) is tert-butyl N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methylsulfamoyl]carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;1-fluoro-1-[(sulfamoylamino)methyl]cycloheptane;hydrochloride.

What is the SMILES notation for tert-butyl N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methylsulfamoyl]carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;1-fluoro-1-[(sulfamoylamino)methyl]cycloheptane;hydrochloride?

The canonical SMILES for tert-butyl N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methylsulfamoyl]carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;1-fluoro-1-[(sulfamoylamino)methyl]cycloheptane;hydrochloride is Cc1cc2ncc(C#N)c(Cl)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCC(F)(CNS(=O)(=O)NC(=O)OC(C)(C)C)CC3)c2cc1C.Cl.NS(=O)(=O)NCC1(F)CCCCCC1.

What is the InChIKey of tert-butyl N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methylsulfamoyl]carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;1-fluoro-1-[(sulfamoylamino)methyl]cycloheptane;hydrochloride?

The InChIKey is YGVCHIQSUQQJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O4S.C12H9ClN2.C8H17FN2O2S.ClH/c1-16-11-19-20(12-17(16)2)27-14-18(13-26)21(19)30-9-6-7-24(25,8-10-30)15-28-35(32,33)29-22(31)34-23(3,4)5;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;/h11-12,14,28H,6-10,15H2,1-5H3,(H,29,31);3-4,6H,1-2H3;11H,1-7H2,(H2,10,12,13);1H.

What are the key properties of tert-butyl N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methylsulfamoyl]carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;1-fluoro-1-[(sulfamoylamino)methyl]cycloheptane;hydrochloride?

tert-butyl N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methylsulfamoyl]carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;1-fluoro-1-[(sulfamoylamino)methyl]cycloheptane;hydrochloride has a molecular weight of 983.05 g/mol, XLogP of 8.42, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methylsulfamoyl]carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;1-fluoro-1-[(sulfamoylamino)methyl]cycloheptane;hydrochloride is sourced from PubChem (CID 157365775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).