[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl] 2,4,6-trimethylbenzenesulfonate

C21H29NO5S2 — CID 86629199

IUPAC[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl] 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](C)COS(=O)(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C21H29NO5S2/c1-13-8-15(3)20(16(4)9-13)28(23,24)22-19(7)12-27-29(25,26)21-17(5)10-14(2)11-18(21)6/h8-11,19,22H,12H2,1-7H3/t19-/m0/s1
InChIKeyYFTNWJHPCKWMOX-IBGZPJMESA-N
MW439.60 g/mol
LogP3.61
Rot. Bonds7

About [(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl] 2,4,6-trimethylbenzenesulfonate

[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl] 2,4,6-trimethylbenzenesulfonate (PubChem CID 86629199) has the molecular formula C21H29NO5S2 and a molecular weight of 439.60 g/mol. Its IUPAC name is [(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl] 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl] 2,4,6-trimethylbenzenesulfonate
PubChem CID86629199
Molecular FormulaC21H29NO5S2
Molecular Weight439.60 g/mol
Exact Mass439.15
IUPAC Name[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl] 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](C)COS(=O)(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C21H29NO5S2/c1-13-8-15(3)20(16(4)9-13)28(23,24)22-19(7)12-27-29(25,26)21-17(5)10-14(2)11-18(21)6/h8-11,19,22H,12H2,1-7H3/t19-/m0/s1
InChIKeyYFTNWJHPCKWMOX-IBGZPJMESA-N
XLogP3.61
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 668986
N-[(2R)-butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 668985
N-[(2S)-1-aminopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 68919996
2,6-di(propan-2-yl)-4-[1-(2,4,6-trimethylphenyl)sulfonyloxypropan-2-yl]benzenesulfonic acid
CID 129150190
(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 22801291
4-chloro-2-[2-[(2,4,6-trimethylphenyl)sulfonylamino]propoxy]benzamide
CID 76583533
2,4,6-trimethyl-N-[1-[5-[2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]piperidin-3-yl]propan-2-yl]benzenesulfonamide
CID 70574893
methyl (2S)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentanoate
CID 7371416
[2-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-3,5-dimethylphenyl]-oxoazanium
CID 143751190
2,4,6-trimethyl-N-(1-phenylethyl)benzenesulfonamide
CID 3700148
4-fluoro-2,6-dimethyl-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 107326702
[(1R,2R)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]cyclobutyl]methyl 2,4,6-trimethylbenzenesulfonate
CID 10648416

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl] 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of [(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl] 2,4,6-trimethylbenzenesulfonate (CID 86629199) is [(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl] 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl] 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for [(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl] 2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)N[C@@H](C)COS(=O)(=O)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl] 2,4,6-trimethylbenzenesulfonate?
The InChIKey is YFTNWJHPCKWMOX-IBGZPJMESA-N. The full InChI is InChI=1S/C21H29NO5S2/c1-13-8-15(3)20(16(4)9-13)28(23,24)22-19(7)12-27-29(25,26)21-17(5)10-14(2)11-18(21)6/h8-11,19,22H,12H2,1-7H3/t19-/m0/s1.
What are the key properties of [(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl] 2,4,6-trimethylbenzenesulfonate?
[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl] 2,4,6-trimethylbenzenesulfonate has a molecular weight of 439.60 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl] 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 86629199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).