1-tert-butyl-3-[3-(diethylsulfamoyl)-4-methylphenyl]urea

C16H27N3O3S — CID 8002731

IUPAC1-tert-butyl-3-[3-(diethylsulfamoyl)-4-methylphenyl]urea
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)NC(C)(C)C)ccc1C
InChIInChI=1S/C16H27N3O3S/c1-7-19(8-2)23(21,22)14-11-13(10-9-12(14)3)17-15(20)18-16(4,5)6/h9-11H,7-8H2,1-6H3,(H2,17,18,20)
InChIKeyHRLOCBYYPZKVKX-UHFFFAOYSA-N
MW341.48 g/mol
LogP2.95
Rot. Bonds5

About 1-tert-butyl-3-[3-(diethylsulfamoyl)-4-methylphenyl]urea

1-tert-butyl-3-[3-(diethylsulfamoyl)-4-methylphenyl]urea (PubChem CID 8002731) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-(diethylsulfamoyl)-4-methylphenyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[3-(diethylsulfamoyl)-4-methylphenyl]urea
PubChem CID8002731
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC Name1-tert-butyl-3-[3-(diethylsulfamoyl)-4-methylphenyl]urea
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)NC(C)(C)C)ccc1C
InChIInChI=1S/C16H27N3O3S/c1-7-19(8-2)23(21,22)14-11-13(10-9-12(14)3)17-15(20)18-16(4,5)6/h9-11H,7-8H2,1-6H3,(H2,17,18,20)
InChIKeyHRLOCBYYPZKVKX-UHFFFAOYSA-N
XLogP2.95
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(diethylsulfamoyl)-4-methylphenyl]carbamoyl]benzoic acid
CID 45337189
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2,5-dimethylbenzamide
CID 7929076
2-[[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]amino]-N-methylacetamide
CID 8771644
N-[3-(diethylsulfamoyl)-4-methylphenyl]-4-(trifluoromethyl)benzamide
CID 7688995
N-[3-[ethyl(2-methylprop-2-enyl)sulfamoyl]-4-methylphenyl]acetamide
CID 39792493
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2,5-dimethylfuran-3-carboxamide
CID 26521292
2-(4-chlorophenyl)-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide
CID 7689008
(2R)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-pyrrolidin-1-ium-1-ylpropanamide
CID 8901543
2-amino-N-[3-(diethylsulfamoyl)-4-methylphenyl]benzamide
CID 119943661
[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
CID 8711948
N-[3-(diethylsulfamoyl)-4-methylphenyl]oxane-4-carboxamide
CID 31973095
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[[(1S)-1-phenylethyl]amino]acetamide
CID 8898378

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[3-(diethylsulfamoyl)-4-methylphenyl]urea?
The IUPAC name of 1-tert-butyl-3-[3-(diethylsulfamoyl)-4-methylphenyl]urea (CID 8002731) is 1-tert-butyl-3-[3-(diethylsulfamoyl)-4-methylphenyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[3-(diethylsulfamoyl)-4-methylphenyl]urea?
The canonical SMILES for 1-tert-butyl-3-[3-(diethylsulfamoyl)-4-methylphenyl]urea is CCN(CC)S(=O)(=O)c1cc(NC(=O)NC(C)(C)C)ccc1C.
What is the InChIKey of 1-tert-butyl-3-[3-(diethylsulfamoyl)-4-methylphenyl]urea?
The InChIKey is HRLOCBYYPZKVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-7-19(8-2)23(21,22)14-11-13(10-9-12(14)3)17-15(20)18-16(4,5)6/h9-11H,7-8H2,1-6H3,(H2,17,18,20).
What are the key properties of 1-tert-butyl-3-[3-(diethylsulfamoyl)-4-methylphenyl]urea?
1-tert-butyl-3-[3-(diethylsulfamoyl)-4-methylphenyl]urea has a molecular weight of 341.48 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-(diethylsulfamoyl)-4-methylphenyl]urea is sourced from PubChem (CID 8002731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).