3,5-diamino-N,N-dibutyl-4-methylbenzenesulfonamide

C15H27N3O2S — CID 3018914

IUPAC3,5-diamino-N,N-dibutyl-4-methylbenzenesulfonamide
SMILESCCCCN(CCCC)S(=O)(=O)c1cc(N)c(C)c(N)c1
InChIInChI=1S/C15H27N3O2S/c1-4-6-8-18(9-7-5-2)21(19,20)13-10-14(16)12(3)15(17)11-13/h10-11H,4-9,16-17H2,1-3H3
InChIKeyQKJFIJCITRHJRN-UHFFFAOYSA-N
MW313.47 g/mol
LogP2.75
Rot. Bonds8

About 3,5-diamino-N,N-dibutyl-4-methylbenzenesulfonamide

3,5-diamino-N,N-dibutyl-4-methylbenzenesulfonamide (PubChem CID 3018914) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is 3,5-diamino-N,N-dibutyl-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3,5-diamino-N,N-dibutyl-4-methylbenzenesulfonamide
PubChem CID3018914
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Name3,5-diamino-N,N-dibutyl-4-methylbenzenesulfonamide
SMILESCCCCN(CCCC)S(=O)(=O)c1cc(N)c(C)c(N)c1
InChIInChI=1S/C15H27N3O2S/c1-4-6-8-18(9-7-5-2)21(19,20)13-10-14(16)12(3)15(17)11-13/h10-11H,4-9,16-17H2,1-3H3
InChIKeyQKJFIJCITRHJRN-UHFFFAOYSA-N
XLogP2.75
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N,N-dibutyl-4-methylbenzenesulfonamide?
The IUPAC name of 3,5-diamino-N,N-dibutyl-4-methylbenzenesulfonamide (CID 3018914) is 3,5-diamino-N,N-dibutyl-4-methylbenzenesulfonamide.
What is the SMILES notation for 3,5-diamino-N,N-dibutyl-4-methylbenzenesulfonamide?
The canonical SMILES for 3,5-diamino-N,N-dibutyl-4-methylbenzenesulfonamide is CCCCN(CCCC)S(=O)(=O)c1cc(N)c(C)c(N)c1.
What is the InChIKey of 3,5-diamino-N,N-dibutyl-4-methylbenzenesulfonamide?
The InChIKey is QKJFIJCITRHJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-4-6-8-18(9-7-5-2)21(19,20)13-10-14(16)12(3)15(17)11-13/h10-11H,4-9,16-17H2,1-3H3.
What are the key properties of 3,5-diamino-N,N-dibutyl-4-methylbenzenesulfonamide?
3,5-diamino-N,N-dibutyl-4-methylbenzenesulfonamide has a molecular weight of 313.47 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N,N-dibutyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 3018914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).