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

C18H23NO5S2 — CID 25158928

IUPAC[2-methyl-3-[(4-methylphenyl)sulfonylamino]propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)NCC(C)COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H23NO5S2/c1-14-4-8-17(9-5-14)25(20,21)19-12-16(3)13-24-26(22,23)18-10-6-15(2)7-11-18/h4-11,16,19H,12-13H2,1-3H3
InChIKeySQOFNVPQZDCDSH-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.62
Rot. Bonds8

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

[2-methyl-3-[(4-methylphenyl)sulfonylamino]propyl] 4-methylbenzenesulfonate (PubChem CID 25158928) has the molecular formula C18H23NO5S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is [2-methyl-3-[(4-methylphenyl)sulfonylamino]propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-methyl-3-[(4-methylphenyl)sulfonylamino]propyl] 4-methylbenzenesulfonate
PubChem CID25158928
Molecular FormulaC18H23NO5S2
Molecular Weight397.52 g/mol
Exact Mass397.10
IUPAC Name[2-methyl-3-[(4-methylphenyl)sulfonylamino]propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)NCC(C)COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H23NO5S2/c1-14-4-8-17(9-5-14)25(20,21)19-12-16(3)13-24-26(22,23)18-10-6-15(2)7-11-18/h4-11,16,19H,12-13H2,1-3H3
InChIKeySQOFNVPQZDCDSH-UHFFFAOYSA-N
XLogP2.62
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.62
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 [2-methyl-3-[(4-methylphenyl)sulfonylamino]propyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-methyl-3-[(4-methylphenyl)sulfonylamino]propyl] 4-methylbenzenesulfonate (CID 25158928) is [2-methyl-3-[(4-methylphenyl)sulfonylamino]propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-methyl-3-[(4-methylphenyl)sulfonylamino]propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-methyl-3-[(4-methylphenyl)sulfonylamino]propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)NCC(C)COS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [2-methyl-3-[(4-methylphenyl)sulfonylamino]propyl] 4-methylbenzenesulfonate?
The InChIKey is SQOFNVPQZDCDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5S2/c1-14-4-8-17(9-5-14)25(20,21)19-12-16(3)13-24-26(22,23)18-10-6-15(2)7-11-18/h4-11,16,19H,12-13H2,1-3H3.
What are the key properties of [2-methyl-3-[(4-methylphenyl)sulfonylamino]propyl] 4-methylbenzenesulfonate?
[2-methyl-3-[(4-methylphenyl)sulfonylamino]propyl] 4-methylbenzenesulfonate has a molecular weight of 397.52 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-[(4-methylphenyl)sulfonylamino]propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 25158928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).