(2S)-12-[benzenesulfonyl(methyl)amino]-2-methyldodecanoic acid

C20H33NO4S — CID 15319363

IUPAC(2S)-12-[benzenesulfonyl(methyl)amino]-2-methyldodecanoic acid
SMILESC[C@@H](CCCCCCCCCCN(C)S(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C20H33NO4S/c1-18(20(22)23)14-10-7-5-3-4-6-8-13-17-21(2)26(24,25)19-15-11-9-12-16-19/h9,11-12,15-16,18H,3-8,10,13-14,17H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyCJRQENRVARBDFX-SFHVURJKSA-N
MW383.55 g/mol
LogP4.54
Rot. Bonds14

About (2S)-12-[benzenesulfonyl(methyl)amino]-2-methyldodecanoic acid

(2S)-12-[benzenesulfonyl(methyl)amino]-2-methyldodecanoic acid (PubChem CID 15319363) has the molecular formula C20H33NO4S and a molecular weight of 383.55 g/mol. Its IUPAC name is (2S)-12-[benzenesulfonyl(methyl)amino]-2-methyldodecanoic acid.

Molecular Properties

Compound Name(2S)-12-[benzenesulfonyl(methyl)amino]-2-methyldodecanoic acid
PubChem CID15319363
Molecular FormulaC20H33NO4S
Molecular Weight383.55 g/mol
Exact Mass383.21
IUPAC Name(2S)-12-[benzenesulfonyl(methyl)amino]-2-methyldodecanoic acid
SMILESC[C@@H](CCCCCCCCCCN(C)S(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C20H33NO4S/c1-18(20(22)23)14-10-7-5-3-4-6-8-13-17-21(2)26(24,25)19-15-11-9-12-16-19/h9,11-12,15-16,18H,3-8,10,13-14,17H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyCJRQENRVARBDFX-SFHVURJKSA-N
XLogP4.54
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.55
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-(5-phenylpentyl)benzenesulfonamide
CID 22024838
4-[benzenesulfonyl(methyl)amino]-N-[(2R)-3-methylbutan-2-yl]butanamide
CID 100570202
N-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 123917247
4-[benzenesulfonyl(methyl)amino]-N-(1-phenylethyl)butanamide
CID 132654297
3-[benzenesulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82326496
N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 80708286
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-(1-phenylethyl)butanamide
CID 51188184
3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 20691478
3-[5-hydroxypentyl(methyl)sulfamoyl]benzoic acid
CID 104651414
N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 78925058
1-N,3-N-dimethyl-1-N,3-N-dioctadecylbenzene-1,3-disulfonamide
CID 168911420
4-(1-aminoethyl)-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
CID 107200603

Frequently Asked Questions

What is the IUPAC name of (2S)-12-[benzenesulfonyl(methyl)amino]-2-methyldodecanoic acid?
The IUPAC name of (2S)-12-[benzenesulfonyl(methyl)amino]-2-methyldodecanoic acid (CID 15319363) is (2S)-12-[benzenesulfonyl(methyl)amino]-2-methyldodecanoic acid.
What is the SMILES notation for (2S)-12-[benzenesulfonyl(methyl)amino]-2-methyldodecanoic acid?
The canonical SMILES for (2S)-12-[benzenesulfonyl(methyl)amino]-2-methyldodecanoic acid is C[C@@H](CCCCCCCCCCN(C)S(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-12-[benzenesulfonyl(methyl)amino]-2-methyldodecanoic acid?
The InChIKey is CJRQENRVARBDFX-SFHVURJKSA-N. The full InChI is InChI=1S/C20H33NO4S/c1-18(20(22)23)14-10-7-5-3-4-6-8-13-17-21(2)26(24,25)19-15-11-9-12-16-19/h9,11-12,15-16,18H,3-8,10,13-14,17H2,1-2H3,(H,22,23)/t18-/m0/s1.
What are the key properties of (2S)-12-[benzenesulfonyl(methyl)amino]-2-methyldodecanoic acid?
(2S)-12-[benzenesulfonyl(methyl)amino]-2-methyldodecanoic acid has a molecular weight of 383.55 g/mol, XLogP of 4.54, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-12-[benzenesulfonyl(methyl)amino]-2-methyldodecanoic acid is sourced from PubChem (CID 15319363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).