2-[4-(3-methylphenyl)butan-2-ylamino]ethanesulfonamide

C13H22N2O2S — CID 61169942

IUPAC2-[4-(3-methylphenyl)butan-2-ylamino]ethanesulfonamide
SMILESCc1cccc(CCC(C)NCCS(N)(=O)=O)c1
InChIInChI=1S/C13H22N2O2S/c1-11-4-3-5-13(10-11)7-6-12(2)15-8-9-18(14,16)17/h3-5,10,12,15H,6-9H2,1-2H3,(H2,14,16,17)
InChIKeyALJJAYYYRCMBFC-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.19
Rot. Bonds7

About 2-[4-(3-methylphenyl)butan-2-ylamino]ethanesulfonamide

2-[4-(3-methylphenyl)butan-2-ylamino]ethanesulfonamide (PubChem CID 61169942) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-[4-(3-methylphenyl)butan-2-ylamino]ethanesulfonamide.

Molecular Properties

Compound Name2-[4-(3-methylphenyl)butan-2-ylamino]ethanesulfonamide
PubChem CID61169942
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name2-[4-(3-methylphenyl)butan-2-ylamino]ethanesulfonamide
SMILESCc1cccc(CCC(C)NCCS(N)(=O)=O)c1
InChIInChI=1S/C13H22N2O2S/c1-11-4-3-5-13(10-11)7-6-12(2)15-8-9-18(14,16)17/h3-5,10,12,15H,6-9H2,1-2H3,(H2,14,16,17)
InChIKeyALJJAYYYRCMBFC-UHFFFAOYSA-N
XLogP1.19
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-(3-methylphenyl)butan-2-ylamino]ethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]butan-2-amine
CID 63477631
N-[3-[4-(3-methylphenyl)butan-2-ylamino]propyl]methanesulfonamide
CID 103776608
3-[4-(3-methylphenyl)butan-2-ylamino]propanoic acid
CID 61171891
4-(3-methylphenyl)-N-(3-phenylpropyl)butan-2-amine
CID 63420680
1-ethylsulfonyl-N-[2-(3-methylphenyl)ethyl]propan-2-amine
CID 113350740
N-benzyl-4-(3-methylphenyl)butan-2-amine
CID 61170329
N-[(2-ethylphenyl)methyl]-4-(3-methylphenyl)butan-2-amine
CID 64680088
4-(3-methylphenyl)-N-(2-pyrazol-1-ylethyl)butan-2-amine
CID 61459848
4-(3-methylphenyl)-N-[(4-methylphenyl)methyl]butan-2-amine
CID 63420838
N-(2-cyclopentylethyl)-4-(3-methylphenyl)butan-2-amine
CID 63450215
N-(3-ethylsulfanylpropyl)-4-(3-methylphenyl)butan-2-amine
CID 114247868
4-(3-methylphenyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]butan-2-amine
CID 103871923

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylphenyl)butan-2-ylamino]ethanesulfonamide?
The IUPAC name of 2-[4-(3-methylphenyl)butan-2-ylamino]ethanesulfonamide (CID 61169942) is 2-[4-(3-methylphenyl)butan-2-ylamino]ethanesulfonamide.
What is the SMILES notation for 2-[4-(3-methylphenyl)butan-2-ylamino]ethanesulfonamide?
The canonical SMILES for 2-[4-(3-methylphenyl)butan-2-ylamino]ethanesulfonamide is Cc1cccc(CCC(C)NCCS(N)(=O)=O)c1.
What is the InChIKey of 2-[4-(3-methylphenyl)butan-2-ylamino]ethanesulfonamide?
The InChIKey is ALJJAYYYRCMBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-11-4-3-5-13(10-11)7-6-12(2)15-8-9-18(14,16)17/h3-5,10,12,15H,6-9H2,1-2H3,(H2,14,16,17).
What are the key properties of 2-[4-(3-methylphenyl)butan-2-ylamino]ethanesulfonamide?
2-[4-(3-methylphenyl)butan-2-ylamino]ethanesulfonamide has a molecular weight of 270.40 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylphenyl)butan-2-ylamino]ethanesulfonamide is sourced from PubChem (CID 61169942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).