[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butyl] 4-methylbenzenesulfonate

C19H25NO5S2 — CID 13145044

IUPAC[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)N[C@H](COS(=O)(=O)c2ccc(C)cc2)C(C)C)cc1
InChIInChI=1S/C19H25NO5S2/c1-14(2)19(20-26(21,22)17-9-5-15(3)6-10-17)13-25-27(23,24)18-11-7-16(4)8-12-18/h5-12,14,19-20H,13H2,1-4H3/t19-/m1/s1
InChIKeyUVIIRNRCFIXDCB-LJQANCHMSA-N
MW411.55 g/mol
LogP3.01
Rot. Bonds8

About [(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butyl] 4-methylbenzenesulfonate

[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butyl] 4-methylbenzenesulfonate (PubChem CID 13145044) has the molecular formula C19H25NO5S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is [(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butyl] 4-methylbenzenesulfonate
PubChem CID13145044
Molecular FormulaC19H25NO5S2
Molecular Weight411.55 g/mol
Exact Mass411.12
IUPAC Name[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)N[C@H](COS(=O)(=O)c2ccc(C)cc2)C(C)C)cc1
InChIInChI=1S/C19H25NO5S2/c1-14(2)19(20-26(21,22)17-9-5-15(3)6-10-17)13-25-27(23,24)18-11-7-16(4)8-12-18/h5-12,14,19-20H,13H2,1-4H3/t19-/m1/s1
InChIKeyUVIIRNRCFIXDCB-LJQANCHMSA-N
XLogP3.01
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.01
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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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butyl] 4-methylbenzenesulfonate (CID 13145044) is [(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)N[C@H](COS(=O)(=O)c2ccc(C)cc2)C(C)C)cc1.
What is the InChIKey of [(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butyl] 4-methylbenzenesulfonate?
The InChIKey is UVIIRNRCFIXDCB-LJQANCHMSA-N. The full InChI is InChI=1S/C19H25NO5S2/c1-14(2)19(20-26(21,22)17-9-5-15(3)6-10-17)13-25-27(23,24)18-11-7-16(4)8-12-18/h5-12,14,19-20H,13H2,1-4H3/t19-/m1/s1.
What are the key properties of [(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butyl] 4-methylbenzenesulfonate?
[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butyl] 4-methylbenzenesulfonate has a molecular weight of 411.55 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 13145044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).