5-tert-butyl-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-2-methylbenzenesulfonamide

C25H37N3O5S2 — CID 4009065

IUPAC5-tert-butyl-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-2-methylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)c1
InChIInChI=1S/C25H37N3O5S2/c1-7-28(8-2)35(31,32)21-11-12-23(27-13-15-33-16-14-27)22(18-21)26-34(29,30)24-17-20(25(4,5)6)10-9-19(24)3/h9-12,17-18,26H,7-8,13-16H2,1-6H3
InChIKeyBTNASDTVESQGPX-UHFFFAOYSA-N
MW523.72 g/mol
LogP3.96
Rot. Bonds8

About 5-tert-butyl-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-2-methylbenzenesulfonamide

5-tert-butyl-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-2-methylbenzenesulfonamide (PubChem CID 4009065) has the molecular formula C25H37N3O5S2 and a molecular weight of 523.72 g/mol. Its IUPAC name is 5-tert-butyl-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-tert-butyl-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-2-methylbenzenesulfonamide
PubChem CID4009065
Molecular FormulaC25H37N3O5S2
Molecular Weight523.72 g/mol
Exact Mass523.22
IUPAC Name5-tert-butyl-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-2-methylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)c1
InChIInChI=1S/C25H37N3O5S2/c1-7-28(8-2)35(31,32)21-11-12-23(27-13-15-33-16-14-27)22(18-21)26-34(29,30)24-17-20(25(4,5)6)10-9-19(24)3/h9-12,17-18,26H,7-8,13-16H2,1-6H3
InChIKeyBTNASDTVESQGPX-UHFFFAOYSA-N
XLogP3.96
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.72
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-tert-butyl-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-2-methylbenzenesulfonamide (CID 4009065) is 5-tert-butyl-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-tert-butyl-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-tert-butyl-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-2-methylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)c1.
What is the InChIKey of 5-tert-butyl-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-2-methylbenzenesulfonamide?
The InChIKey is BTNASDTVESQGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O5S2/c1-7-28(8-2)35(31,32)21-11-12-23(27-13-15-33-16-14-27)22(18-21)26-34(29,30)24-17-20(25(4,5)6)10-9-19(24)3/h9-12,17-18,26H,7-8,13-16H2,1-6H3.
What are the key properties of 5-tert-butyl-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-2-methylbenzenesulfonamide?
5-tert-butyl-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-2-methylbenzenesulfonamide has a molecular weight of 523.72 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 4009065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).