2-[(4-phenoxyphenyl)sulfonyl-propylamino]ethyl 4-methylbenzenesulfonate

C24H27NO6S2 — CID 58713274

IUPAC2-[(4-phenoxyphenyl)sulfonyl-propylamino]ethyl 4-methylbenzenesulfonate
SMILESCCCN(CCOS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H27NO6S2/c1-3-17-25(18-19-30-33(28,29)24-13-9-20(2)10-14-24)32(26,27)23-15-11-22(12-16-23)31-21-7-5-4-6-8-21/h4-16H,3,17-19H2,1-2H3
InChIKeyKYAQTUYBGXEFBE-UHFFFAOYSA-N
MW489.62 g/mol
LogP4.59
Rot. Bonds11

About 2-[(4-phenoxyphenyl)sulfonyl-propylamino]ethyl 4-methylbenzenesulfonate

2-[(4-phenoxyphenyl)sulfonyl-propylamino]ethyl 4-methylbenzenesulfonate (PubChem CID 58713274) has the molecular formula C24H27NO6S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-[(4-phenoxyphenyl)sulfonyl-propylamino]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(4-phenoxyphenyl)sulfonyl-propylamino]ethyl 4-methylbenzenesulfonate
PubChem CID58713274
Molecular FormulaC24H27NO6S2
Molecular Weight489.62 g/mol
Exact Mass489.13
IUPAC Name2-[(4-phenoxyphenyl)sulfonyl-propylamino]ethyl 4-methylbenzenesulfonate
SMILESCCCN(CCOS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H27NO6S2/c1-3-17-25(18-19-30-33(28,29)24-13-9-20(2)10-14-24)32(26,27)23-15-11-22(12-16-23)31-21-7-5-4-6-8-21/h4-16H,3,17-19H2,1-2H3
InChIKeyKYAQTUYBGXEFBE-UHFFFAOYSA-N
XLogP4.59
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(4-phenoxyphenyl)sulfonyl-propylamino]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(4-phenoxyphenyl)sulfonyl-propylamino]ethyl 4-methylbenzenesulfonate (CID 58713274) is 2-[(4-phenoxyphenyl)sulfonyl-propylamino]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(4-phenoxyphenyl)sulfonyl-propylamino]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(4-phenoxyphenyl)sulfonyl-propylamino]ethyl 4-methylbenzenesulfonate is CCCN(CCOS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[(4-phenoxyphenyl)sulfonyl-propylamino]ethyl 4-methylbenzenesulfonate?
The InChIKey is KYAQTUYBGXEFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO6S2/c1-3-17-25(18-19-30-33(28,29)24-13-9-20(2)10-14-24)32(26,27)23-15-11-22(12-16-23)31-21-7-5-4-6-8-21/h4-16H,3,17-19H2,1-2H3.
What are the key properties of 2-[(4-phenoxyphenyl)sulfonyl-propylamino]ethyl 4-methylbenzenesulfonate?
2-[(4-phenoxyphenyl)sulfonyl-propylamino]ethyl 4-methylbenzenesulfonate has a molecular weight of 489.62 g/mol, XLogP of 4.59, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenoxyphenyl)sulfonyl-propylamino]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 58713274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).