[(2S)-2-[benzenesulfonyl(methyl)amino]-3-methylbutyl] methanesulfonate

C13H21NO5S2 — CID 10830623

IUPAC[(2S)-2-[benzenesulfonyl(methyl)amino]-3-methylbutyl] methanesulfonate
SMILESCC(C)[C@@H](COS(C)(=O)=O)N(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H21NO5S2/c1-11(2)13(10-19-20(4,15)16)14(3)21(17,18)12-8-6-5-7-9-12/h5-9,11,13H,10H2,1-4H3/t13-/m1/s1
InChIKeyKWXCMEZICKGVKV-CYBMUJFWSA-N
MW335.45 g/mol
LogP1.31
Rot. Bonds7

About [(2S)-2-[benzenesulfonyl(methyl)amino]-3-methylbutyl] methanesulfonate

[(2S)-2-[benzenesulfonyl(methyl)amino]-3-methylbutyl] methanesulfonate (PubChem CID 10830623) has the molecular formula C13H21NO5S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is [(2S)-2-[benzenesulfonyl(methyl)amino]-3-methylbutyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-2-[benzenesulfonyl(methyl)amino]-3-methylbutyl] methanesulfonate
PubChem CID10830623
Molecular FormulaC13H21NO5S2
Molecular Weight335.45 g/mol
Exact Mass335.09
IUPAC Name[(2S)-2-[benzenesulfonyl(methyl)amino]-3-methylbutyl] methanesulfonate
SMILESCC(C)[C@@H](COS(C)(=O)=O)N(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H21NO5S2/c1-11(2)13(10-19-20(4,15)16)14(3)21(17,18)12-8-6-5-7-9-12/h5-9,11,13H,10H2,1-4H3/t13-/m1/s1
InChIKeyKWXCMEZICKGVKV-CYBMUJFWSA-N
XLogP1.31
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S)-2-[benzenesulfonyl(methyl)amino]-3-methylbutyl] methanesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[benzenesulfonyl(methyl)amino]-3-methylbutyl] methanesulfonate?
The IUPAC name of [(2S)-2-[benzenesulfonyl(methyl)amino]-3-methylbutyl] methanesulfonate (CID 10830623) is [(2S)-2-[benzenesulfonyl(methyl)amino]-3-methylbutyl] methanesulfonate.
What is the SMILES notation for [(2S)-2-[benzenesulfonyl(methyl)amino]-3-methylbutyl] methanesulfonate?
The canonical SMILES for [(2S)-2-[benzenesulfonyl(methyl)amino]-3-methylbutyl] methanesulfonate is CC(C)[C@@H](COS(C)(=O)=O)N(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(2S)-2-[benzenesulfonyl(methyl)amino]-3-methylbutyl] methanesulfonate?
The InChIKey is KWXCMEZICKGVKV-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H21NO5S2/c1-11(2)13(10-19-20(4,15)16)14(3)21(17,18)12-8-6-5-7-9-12/h5-9,11,13H,10H2,1-4H3/t13-/m1/s1.
What are the key properties of [(2S)-2-[benzenesulfonyl(methyl)amino]-3-methylbutyl] methanesulfonate?
[(2S)-2-[benzenesulfonyl(methyl)amino]-3-methylbutyl] methanesulfonate has a molecular weight of 335.45 g/mol, XLogP of 1.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[benzenesulfonyl(methyl)amino]-3-methylbutyl] methanesulfonate is sourced from PubChem (CID 10830623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).