N-butyl-2,5-dimethylbenzenesulfonamide

C12H19NO2S — CID 2414109

IUPACN-butyl-2,5-dimethylbenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C12H19NO2S/c1-4-5-8-13-16(14,15)12-9-10(2)6-7-11(12)3/h6-7,9,13H,4-5,8H2,1-3H3
InChIKeyCMIAOAXZRZQHPG-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.38
Rot. Bonds5

About N-butyl-2,5-dimethylbenzenesulfonamide

N-butyl-2,5-dimethylbenzenesulfonamide (PubChem CID 2414109) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is N-butyl-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-2,5-dimethylbenzenesulfonamide
PubChem CID2414109
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC NameN-butyl-2,5-dimethylbenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C12H19NO2S/c1-4-5-8-13-16(14,15)12-9-10(2)6-7-11(12)3/h6-7,9,13H,4-5,8H2,1-3H3
InChIKeyCMIAOAXZRZQHPG-UHFFFAOYSA-N
XLogP2.38
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-N-undecylbenzenesulfonamide
CID 19681448
N-decyl-2,5-dimethylbenzenesulfonamide
CID 19681411
N-[3-(ethylamino)propyl]-2,5-dimethylbenzenesulfonamide
CID 43606579
2,5-dimethyl-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 119965080
N-(6-chlorohexyl)-2,5-dimethylbenzenesulfonamide
CID 114008809
2,5-dimethyl-N-(3-phenylpropyl)benzenesulfonamide
CID 2439946
N-(4-hydroxypentyl)-2,5-dimethylbenzenesulfonamide
CID 107271098
N-[3-(2-aminoethoxy)propyl]-2,5-dimethylbenzenesulfonamide
CID 106308141
N-(2-aminopentyl)-2,5-dimethylbenzenesulfonamide
CID 115752625
N-butyl-4,5-dimethoxy-2-methylbenzenesulfonamide
CID 35291236
N-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60822755
N-(2-amino-2-methylpropyl)-2,5-dimethylbenzenesulfonamide;hydrochloride
CID 119988451

Frequently Asked Questions

What is the IUPAC name of N-butyl-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-butyl-2,5-dimethylbenzenesulfonamide (CID 2414109) is N-butyl-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-butyl-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-butyl-2,5-dimethylbenzenesulfonamide is CCCCNS(=O)(=O)c1cc(C)ccc1C.
What is the InChIKey of N-butyl-2,5-dimethylbenzenesulfonamide?
The InChIKey is CMIAOAXZRZQHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-4-5-8-13-16(14,15)12-9-10(2)6-7-11(12)3/h6-7,9,13H,4-5,8H2,1-3H3.
What are the key properties of N-butyl-2,5-dimethylbenzenesulfonamide?
N-butyl-2,5-dimethylbenzenesulfonamide has a molecular weight of 241.36 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 2414109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).