tert-butyl N-[4-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-4-oxobutyl]carbamate

C19H31N3O6S — CID 9470236

IUPACtert-butyl N-[4-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-4-oxobutyl]carbamate
SMILESCCOc1ccc(NC(=O)CCCNC(=O)OC(C)(C)C)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C19H31N3O6S/c1-7-27-15-11-10-14(13-16(15)29(25,26)22(5)6)21-17(23)9-8-12-20-18(24)28-19(2,3)4/h10-11,13H,7-9,12H2,1-6H3,(H,20,24)(H,21,23)
InChIKeyHQXDFARWFZEOBK-UHFFFAOYSA-N
MW429.54 g/mol
LogP2.58
Rot. Bonds9

About tert-butyl N-[4-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-4-oxobutyl]carbamate

tert-butyl N-[4-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-4-oxobutyl]carbamate (PubChem CID 9470236) has the molecular formula C19H31N3O6S and a molecular weight of 429.54 g/mol. Its IUPAC name is tert-butyl N-[4-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-4-oxobutyl]carbamate
PubChem CID9470236
Molecular FormulaC19H31N3O6S
Molecular Weight429.54 g/mol
Exact Mass429.19
IUPAC Nametert-butyl N-[4-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-4-oxobutyl]carbamate
SMILESCCOc1ccc(NC(=O)CCCNC(=O)OC(C)(C)C)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C19H31N3O6S/c1-7-27-15-11-10-14(13-16(15)29(25,26)22(5)6)21-17(23)9-8-12-20-18(24)28-19(2,3)4/h10-11,13H,7-9,12H2,1-6H3,(H,20,24)(H,21,23)
InChIKeyHQXDFARWFZEOBK-UHFFFAOYSA-N
XLogP2.58
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]butanamide
CID 119273244
4-tert-butyl-N-[3-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-oxopropyl]benzamide
CID 26421713
N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-2-(methylamino)acetamide
CID 119693183
tert-butyl N-[3-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]carbamate
CID 31361726
tert-butyl N-[4-(4-methyl-3-sulfamoylanilino)-4-oxobutyl]carbamate
CID 55408911
tert-butyl N-[4-(3,4-dimethylanilino)-4-oxobutyl]carbamate
CID 9138446
N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-3,3-diphenylpropanamide
CID 27831173
tert-butyl N-[3-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methoxyanilino]-3-oxopropyl]carbamate
CID 26259494
N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-2-(4-methylphenyl)sulfanylacetamide
CID 9470177
tert-butyl N-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutyl]carbamate
CID 9138271
2-(2,6-dimethylphenoxy)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]acetamide
CID 9470167
2-(cyclopropylmethylamino)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]acetamide;hydrochloride
CID 119693192

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-4-oxobutyl]carbamate (CID 9470236) is tert-butyl N-[4-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-4-oxobutyl]carbamate is CCOc1ccc(NC(=O)CCCNC(=O)OC(C)(C)C)cc1S(=O)(=O)N(C)C.
What is the InChIKey of tert-butyl N-[4-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-4-oxobutyl]carbamate?
The InChIKey is HQXDFARWFZEOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O6S/c1-7-27-15-11-10-14(13-16(15)29(25,26)22(5)6)21-17(23)9-8-12-20-18(24)28-19(2,3)4/h10-11,13H,7-9,12H2,1-6H3,(H,20,24)(H,21,23).
What are the key properties of tert-butyl N-[4-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-4-oxobutyl]carbamate?
tert-butyl N-[4-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-4-oxobutyl]carbamate has a molecular weight of 429.54 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-4-oxobutyl]carbamate is sourced from PubChem (CID 9470236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).