3-[1-(methylamino)ethyl]-N-(2,3,3-trimethylbutyl)benzenesulfonamide

C16H28N2O2S — CID 83142320

IUPAC3-[1-(methylamino)ethyl]-N-(2,3,3-trimethylbutyl)benzenesulfonamide
SMILESCNC(C)c1cccc(S(=O)(=O)NCC(C)C(C)(C)C)c1
InChIInChI=1S/C16H28N2O2S/c1-12(16(3,4)5)11-18-21(19,20)15-9-7-8-14(10-15)13(2)17-6/h7-10,12-13,17-18H,11H2,1-6H3
InChIKeyLNWPIBQNKXPJHX-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.93
Rot. Bonds6

About 3-[1-(methylamino)ethyl]-N-(2,3,3-trimethylbutyl)benzenesulfonamide

3-[1-(methylamino)ethyl]-N-(2,3,3-trimethylbutyl)benzenesulfonamide (PubChem CID 83142320) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 3-[1-(methylamino)ethyl]-N-(2,3,3-trimethylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[1-(methylamino)ethyl]-N-(2,3,3-trimethylbutyl)benzenesulfonamide
PubChem CID83142320
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name3-[1-(methylamino)ethyl]-N-(2,3,3-trimethylbutyl)benzenesulfonamide
SMILESCNC(C)c1cccc(S(=O)(=O)NCC(C)C(C)(C)C)c1
InChIInChI=1S/C16H28N2O2S/c1-12(16(3,4)5)11-18-21(19,20)15-9-7-8-14(10-15)13(2)17-6/h7-10,12-13,17-18H,11H2,1-6H3
InChIKeyLNWPIBQNKXPJHX-UHFFFAOYSA-N
XLogP2.93
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-aminoethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83143695
3-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl fluoride
CID 114958447
2,2-dimethyl-3-[[3-[1-(methylamino)ethyl]phenyl]sulfonylamino]propanamide
CID 106278277
N-(cyclopropylmethyl)-3-[1-(methylamino)ethyl]benzenesulfonamide
CID 43506800
3-acetyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 78966562
N-[2-(methylamino)propyl]-3-propan-2-ylbenzenesulfonamide
CID 120824992
3-[1-(methylamino)ethyl]-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63957668
3-[1-(methylamino)ethyl]-N-pentan-3-ylbenzenesulfonamide
CID 43506746
(1R)-N-methyl-1-(3-methylsulfonylphenyl)ethanamine
CID 130699454
N-methyl-1-(3-methylsulfonylphenyl)ethanamine
CID 112704192
4-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl chloride
CID 83142937
3-[1-(methylamino)ethyl]-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106419481

Frequently Asked Questions

What is the IUPAC name of 3-[1-(methylamino)ethyl]-N-(2,3,3-trimethylbutyl)benzenesulfonamide?
The IUPAC name of 3-[1-(methylamino)ethyl]-N-(2,3,3-trimethylbutyl)benzenesulfonamide (CID 83142320) is 3-[1-(methylamino)ethyl]-N-(2,3,3-trimethylbutyl)benzenesulfonamide.
What is the SMILES notation for 3-[1-(methylamino)ethyl]-N-(2,3,3-trimethylbutyl)benzenesulfonamide?
The canonical SMILES for 3-[1-(methylamino)ethyl]-N-(2,3,3-trimethylbutyl)benzenesulfonamide is CNC(C)c1cccc(S(=O)(=O)NCC(C)C(C)(C)C)c1.
What is the InChIKey of 3-[1-(methylamino)ethyl]-N-(2,3,3-trimethylbutyl)benzenesulfonamide?
The InChIKey is LNWPIBQNKXPJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-12(16(3,4)5)11-18-21(19,20)15-9-7-8-14(10-15)13(2)17-6/h7-10,12-13,17-18H,11H2,1-6H3.
What are the key properties of 3-[1-(methylamino)ethyl]-N-(2,3,3-trimethylbutyl)benzenesulfonamide?
3-[1-(methylamino)ethyl]-N-(2,3,3-trimethylbutyl)benzenesulfonamide has a molecular weight of 312.48 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(methylamino)ethyl]-N-(2,3,3-trimethylbutyl)benzenesulfonamide is sourced from PubChem (CID 83142320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).