[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate

C26H35N3O6S — CID 3530632

IUPAC[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C26H35N3O6S/c1-7-29(8-2)36(33,34)21-14-9-18(3)22(15-21)28-23(30)17-35-24(31)16-27-25(32)19-10-12-20(13-11-19)26(4,5)6/h9-15H,7-8,16-17H2,1-6H3,(H,27,32)(H,28,30)
InChIKeyFZJVVSGUPCHUGG-UHFFFAOYSA-N
MW517.65 g/mol
LogP3.23
Rot. Bonds10

About [2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate

[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate (PubChem CID 3530632) has the molecular formula C26H35N3O6S and a molecular weight of 517.65 g/mol. Its IUPAC name is [2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
PubChem CID3530632
Molecular FormulaC26H35N3O6S
Molecular Weight517.65 g/mol
Exact Mass517.22
IUPAC Name[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C26H35N3O6S/c1-7-29(8-2)36(33,34)21-14-9-18(3)22(15-21)28-23(30)17-35-24(31)16-27-25(32)19-10-12-20(13-11-19)26(4,5)6/h9-15H,7-8,16-17H2,1-6H3,(H,27,32)(H,28,30)
InChIKeyFZJVVSGUPCHUGG-UHFFFAOYSA-N
XLogP3.23
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 5191902
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CID 7840791
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CID 9552018
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CID 16289873
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CID 3410238
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CID 3555555
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Frequently Asked Questions

What is the IUPAC name of [2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate?
The IUPAC name of [2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate (CID 3530632) is [2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate.
What is the SMILES notation for [2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate?
The canonical SMILES for [2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate is CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of [2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate?
The InChIKey is FZJVVSGUPCHUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O6S/c1-7-29(8-2)36(33,34)21-14-9-18(3)22(15-21)28-23(30)17-35-24(31)16-27-25(32)19-10-12-20(13-11-19)26(4,5)6/h9-15H,7-8,16-17H2,1-6H3,(H,27,32)(H,28,30).
What are the key properties of [2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate?
[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate has a molecular weight of 517.65 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate is sourced from PubChem (CID 3530632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).