3-amino-N-heptan-2-yl-2,5-dimethylbenzenesulfonamide

C15H26N2O2S — CID 79889741

IUPAC3-amino-N-heptan-2-yl-2,5-dimethylbenzenesulfonamide
SMILESCCCCCC(C)NS(=O)(=O)c1cc(C)cc(N)c1C
InChIInChI=1S/C15H26N2O2S/c1-5-6-7-8-12(3)17-20(18,19)15-10-11(2)9-14(16)13(15)4/h9-10,12,17H,5-8,16H2,1-4H3
InChIKeyYBWIUVLBZQEMAB-UHFFFAOYSA-N
MW298.45 g/mol
LogP3.13
Rot. Bonds7

About 3-amino-N-heptan-2-yl-2,5-dimethylbenzenesulfonamide

3-amino-N-heptan-2-yl-2,5-dimethylbenzenesulfonamide (PubChem CID 79889741) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 3-amino-N-heptan-2-yl-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-heptan-2-yl-2,5-dimethylbenzenesulfonamide
PubChem CID79889741
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name3-amino-N-heptan-2-yl-2,5-dimethylbenzenesulfonamide
SMILESCCCCCC(C)NS(=O)(=O)c1cc(C)cc(N)c1C
InChIInChI=1S/C15H26N2O2S/c1-5-6-7-8-12(3)17-20(18,19)15-10-11(2)9-14(16)13(15)4/h9-10,12,17H,5-8,16H2,1-4H3
InChIKeyYBWIUVLBZQEMAB-UHFFFAOYSA-N
XLogP3.13
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-bromo-N-hexan-2-yl-2-methylbenzenesulfonamide
CID 114379495
3-amino-5-chloro-2-methyl-N-pentan-2-ylbenzenesulfonamide
CID 114378688
3-amino-N-hexan-2-yl-2-methylbenzenesulfonamide
CID 55050396
2-amino-4-methyl-N-(6-methylheptan-2-yl)benzenesulfonamide
CID 61110431
2-[(3-amino-2,5-dimethylphenyl)sulfonylamino]-N-propylpropanamide
CID 79885689
2-amino-5-chloro-N-octan-2-ylbenzenesulfonamide
CID 63402410
3-bromo-N-heptan-2-yl-5-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 81480451
2-amino-N-hexan-2-yl-5-methylsulfonylbenzenesulfonamide
CID 62198995
3-amino-N-(1-hydroxy-4-methylpentan-2-yl)-2,5-dimethylbenzenesulfonamide
CID 79889407
3-amino-4-fluoro-N-heptan-2-yl-5-methylbenzenesulfonamide
CID 115421268
2-amino-5-fluoro-N-hexan-2-ylbenzenesulfonamide
CID 62196910
4-chloro-2,5-dimethyl-N-octan-2-ylbenzenesulfonamide
CID 19684239

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-heptan-2-yl-2,5-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-heptan-2-yl-2,5-dimethylbenzenesulfonamide (CID 79889741) is 3-amino-N-heptan-2-yl-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-heptan-2-yl-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-heptan-2-yl-2,5-dimethylbenzenesulfonamide is CCCCCC(C)NS(=O)(=O)c1cc(C)cc(N)c1C.
What is the InChIKey of 3-amino-N-heptan-2-yl-2,5-dimethylbenzenesulfonamide?
The InChIKey is YBWIUVLBZQEMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-5-6-7-8-12(3)17-20(18,19)15-10-11(2)9-14(16)13(15)4/h9-10,12,17H,5-8,16H2,1-4H3.
What are the key properties of 3-amino-N-heptan-2-yl-2,5-dimethylbenzenesulfonamide?
3-amino-N-heptan-2-yl-2,5-dimethylbenzenesulfonamide has a molecular weight of 298.45 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-heptan-2-yl-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 79889741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).