1-butyl-3-(2,3-dimethyl-5-sulfamoylphenyl)urea

C13H21N3O3S — CID 60654305

IUPAC1-butyl-3-(2,3-dimethyl-5-sulfamoylphenyl)urea
SMILESCCCCNC(=O)Nc1cc(S(N)(=O)=O)cc(C)c1C
InChIInChI=1S/C13H21N3O3S/c1-4-5-6-15-13(17)16-12-8-11(20(14,18)19)7-9(2)10(12)3/h7-8H,4-6H2,1-3H3,(H2,14,18,19)(H2,15,16,17)
InChIKeyPBGWIJWIYLIYIT-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.87
Rot. Bonds5

About 1-butyl-3-(2,3-dimethyl-5-sulfamoylphenyl)urea

1-butyl-3-(2,3-dimethyl-5-sulfamoylphenyl)urea (PubChem CID 60654305) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-butyl-3-(2,3-dimethyl-5-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-butyl-3-(2,3-dimethyl-5-sulfamoylphenyl)urea
PubChem CID60654305
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name1-butyl-3-(2,3-dimethyl-5-sulfamoylphenyl)urea
SMILESCCCCNC(=O)Nc1cc(S(N)(=O)=O)cc(C)c1C
InChIInChI=1S/C13H21N3O3S/c1-4-5-6-15-13(17)16-12-8-11(20(14,18)19)7-9(2)10(12)3/h7-8H,4-6H2,1-3H3,(H2,14,18,19)(H2,15,16,17)
InChIKeyPBGWIJWIYLIYIT-UHFFFAOYSA-N
XLogP1.87
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dimethyl-5-sulfamoylphenyl)acetamide
CID 47109493
2-[butyl(ethyl)amino]-N-(2,3-dimethyl-5-sulfamoylphenyl)acetamide
CID 34603259
2-amino-N-[2-(2,3-dimethyl-5-sulfamoylanilino)-2-oxoethyl]acetamide
CID 60848496
4-amino-N-(2,3-dimethyl-5-sulfamoylphenyl)butanamide
CID 43703344
N-(2,3-dimethyl-5-sulfamoylphenyl)-2-(methylamino)acetamide;hydrochloride
CID 119689582
3-chloro-N-(2,3-dimethyl-5-sulfamoylphenyl)-2-methylpropanamide
CID 62727374
4-butoxy-N-(2,3-dimethyl-5-sulfamoylphenyl)-3-ethoxybenzamide
CID 9141581
1-(4-amino-2-methylphenyl)-3-butylurea
CID 28785624
1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
CID 4569722
3-(methanesulfonamido)-4,5-dimethylbenzenesulfonamide
CID 60651633
N-(2,3-dimethyl-5-sulfamoylphenyl)-2-(propan-2-ylamino)acetamide
CID 60671270
1-(2-bromo-4-methylphenyl)-3-butylurea
CID 28787465

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2,3-dimethyl-5-sulfamoylphenyl)urea?
The IUPAC name of 1-butyl-3-(2,3-dimethyl-5-sulfamoylphenyl)urea (CID 60654305) is 1-butyl-3-(2,3-dimethyl-5-sulfamoylphenyl)urea.
What is the SMILES notation for 1-butyl-3-(2,3-dimethyl-5-sulfamoylphenyl)urea?
The canonical SMILES for 1-butyl-3-(2,3-dimethyl-5-sulfamoylphenyl)urea is CCCCNC(=O)Nc1cc(S(N)(=O)=O)cc(C)c1C.
What is the InChIKey of 1-butyl-3-(2,3-dimethyl-5-sulfamoylphenyl)urea?
The InChIKey is PBGWIJWIYLIYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-4-5-6-15-13(17)16-12-8-11(20(14,18)19)7-9(2)10(12)3/h7-8H,4-6H2,1-3H3,(H2,14,18,19)(H2,15,16,17).
What are the key properties of 1-butyl-3-(2,3-dimethyl-5-sulfamoylphenyl)urea?
1-butyl-3-(2,3-dimethyl-5-sulfamoylphenyl)urea has a molecular weight of 299.40 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2,3-dimethyl-5-sulfamoylphenyl)urea is sourced from PubChem (CID 60654305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).