3-amino-2,6-dimethyl-N-octylbenzenesulfonamide

C16H28N2O2S — CID 115566101

IUPAC3-amino-2,6-dimethyl-N-octylbenzenesulfonamide
SMILESCCCCCCCCNS(=O)(=O)c1c(C)ccc(N)c1C
InChIInChI=1S/C16H28N2O2S/c1-4-5-6-7-8-9-12-18-21(19,20)16-13(2)10-11-15(17)14(16)3/h10-11,18H,4-9,12,17H2,1-3H3
InChIKeyZODOOSLQJQRFEC-UHFFFAOYSA-N
MW312.48 g/mol
LogP3.52
Rot. Bonds9

About 3-amino-2,6-dimethyl-N-octylbenzenesulfonamide

3-amino-2,6-dimethyl-N-octylbenzenesulfonamide (PubChem CID 115566101) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 3-amino-2,6-dimethyl-N-octylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-2,6-dimethyl-N-octylbenzenesulfonamide
PubChem CID115566101
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name3-amino-2,6-dimethyl-N-octylbenzenesulfonamide
SMILESCCCCCCCCNS(=O)(=O)c1c(C)ccc(N)c1C
InChIInChI=1S/C16H28N2O2S/c1-4-5-6-7-8-9-12-18-21(19,20)16-13(2)10-11-15(17)14(16)3/h10-11,18H,4-9,12,17H2,1-3H3
InChIKeyZODOOSLQJQRFEC-UHFFFAOYSA-N
XLogP3.52
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.52
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

2-amino-N-hexyl-6-methylbenzenesulfonamide
CID 61110838
3-amino-N-[3-(methanesulfonamido)propyl]-2,6-dimethylbenzenesulfonamide
CID 106333253
3-amino-2,5,6-trimethyl-N-pentylbenzenesulfonamide
CID 106503609
N-hexyl-2,3,5,6-tetramethylbenzenesulfonamide
CID 19681252
2,3,4,5,6-pentamethyl-N-octylbenzenesulfonamide
CID 19681352
2,3,4,5,6-pentamethyl-N-nonylbenzenesulfonamide
CID 19681388
2-amino-6-chloro-N-octylbenzenesulfonamide
CID 115565998
2-amino-N-(6-hydroxyhexyl)-6-methylbenzenesulfonamide
CID 107843459
3-amino-2,6-dimethyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104758445
4-amino-N-octadecylbenzenesulfonamide;hydrochloride
CID 45050161
3-amino-N-(cyclopropylmethyl)-2,6-dimethylbenzenesulfonamide
CID 43257138
2-[(3-amino-2,6-dimethylphenyl)sulfonylamino]-N-ethylacetamide
CID 43566783

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,6-dimethyl-N-octylbenzenesulfonamide?
The IUPAC name of 3-amino-2,6-dimethyl-N-octylbenzenesulfonamide (CID 115566101) is 3-amino-2,6-dimethyl-N-octylbenzenesulfonamide.
What is the SMILES notation for 3-amino-2,6-dimethyl-N-octylbenzenesulfonamide?
The canonical SMILES for 3-amino-2,6-dimethyl-N-octylbenzenesulfonamide is CCCCCCCCNS(=O)(=O)c1c(C)ccc(N)c1C.
What is the InChIKey of 3-amino-2,6-dimethyl-N-octylbenzenesulfonamide?
The InChIKey is ZODOOSLQJQRFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-4-5-6-7-8-9-12-18-21(19,20)16-13(2)10-11-15(17)14(16)3/h10-11,18H,4-9,12,17H2,1-3H3.
What are the key properties of 3-amino-2,6-dimethyl-N-octylbenzenesulfonamide?
3-amino-2,6-dimethyl-N-octylbenzenesulfonamide has a molecular weight of 312.48 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,6-dimethyl-N-octylbenzenesulfonamide is sourced from PubChem (CID 115566101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).