3-N,6-N-ditert-butylquinoline-3,6-disulfonamide

C17H25N3O4S2 — CID 139226948

IUPAC3-N,6-N-ditert-butylquinoline-3,6-disulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc2ncc(S(=O)(=O)NC(C)(C)C)cc2c1
InChIInChI=1S/C17H25N3O4S2/c1-16(2,3)19-25(21,22)13-7-8-15-12(9-13)10-14(11-18-15)26(23,24)20-17(4,5)6/h7-11,19-20H,1-6H3
InChIKeyPJUFVIVBJKHVQG-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.39
Rot. Bonds4

About 3-N,6-N-ditert-butylquinoline-3,6-disulfonamide

3-N,6-N-ditert-butylquinoline-3,6-disulfonamide (PubChem CID 139226948) has the molecular formula C17H25N3O4S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 3-N,6-N-ditert-butylquinoline-3,6-disulfonamide.

Molecular Properties

Compound Name3-N,6-N-ditert-butylquinoline-3,6-disulfonamide
PubChem CID139226948
Molecular FormulaC17H25N3O4S2
Molecular Weight399.54 g/mol
Exact Mass399.13
IUPAC Name3-N,6-N-ditert-butylquinoline-3,6-disulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc2ncc(S(=O)(=O)NC(C)(C)C)cc2c1
InChIInChI=1S/C17H25N3O4S2/c1-16(2,3)19-25(21,22)13-7-8-15-12(9-13)10-14(11-18-15)26(23,24)20-17(4,5)6/h7-11,19-20H,1-6H3
InChIKeyPJUFVIVBJKHVQG-UHFFFAOYSA-N
XLogP2.39
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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N-tert-butyl-2-(methylamino)pyrimidine-5-sulfonamide
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N-tert-butyl-4-fluoro-3-methylbenzenesulfonamide
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3-bromo-N-tert-butyl-4-chlorobenzenesulfonamide
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N-tert-butyl-4-methylbenzenesulfonamide;ethane
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N-tert-butyl-3-formyl-4-methoxybenzenesulfonamide
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3-tert-butylsulfonylquinoline
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CID 124882355

Frequently Asked Questions

What is the IUPAC name of 3-N,6-N-ditert-butylquinoline-3,6-disulfonamide?
The IUPAC name of 3-N,6-N-ditert-butylquinoline-3,6-disulfonamide (CID 139226948) is 3-N,6-N-ditert-butylquinoline-3,6-disulfonamide.
What is the SMILES notation for 3-N,6-N-ditert-butylquinoline-3,6-disulfonamide?
The canonical SMILES for 3-N,6-N-ditert-butylquinoline-3,6-disulfonamide is CC(C)(C)NS(=O)(=O)c1ccc2ncc(S(=O)(=O)NC(C)(C)C)cc2c1.
What is the InChIKey of 3-N,6-N-ditert-butylquinoline-3,6-disulfonamide?
The InChIKey is PJUFVIVBJKHVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S2/c1-16(2,3)19-25(21,22)13-7-8-15-12(9-13)10-14(11-18-15)26(23,24)20-17(4,5)6/h7-11,19-20H,1-6H3.
What are the key properties of 3-N,6-N-ditert-butylquinoline-3,6-disulfonamide?
3-N,6-N-ditert-butylquinoline-3,6-disulfonamide has a molecular weight of 399.54 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,6-N-ditert-butylquinoline-3,6-disulfonamide is sourced from PubChem (CID 139226948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).