1-butyl-3-[2-(dimethylsulfamoyl)phenyl]sulfonylurea

C13H21N3O5S2 — CID 19966722

IUPAC1-butyl-3-[2-(dimethylsulfamoyl)phenyl]sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccccc1S(=O)(=O)N(C)C
InChIInChI=1S/C13H21N3O5S2/c1-4-5-10-14-13(17)15-22(18,19)11-8-6-7-9-12(11)23(20,21)16(2)3/h6-9H,4-5,10H2,1-3H3,(H2,14,15,17)
InChIKeyRRLULQHWLZIOOQ-UHFFFAOYSA-N
MW363.46 g/mol
LogP0.72
Rot. Bonds7

About 1-butyl-3-[2-(dimethylsulfamoyl)phenyl]sulfonylurea

1-butyl-3-[2-(dimethylsulfamoyl)phenyl]sulfonylurea (PubChem CID 19966722) has the molecular formula C13H21N3O5S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-butyl-3-[2-(dimethylsulfamoyl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-butyl-3-[2-(dimethylsulfamoyl)phenyl]sulfonylurea
PubChem CID19966722
Molecular FormulaC13H21N3O5S2
Molecular Weight363.46 g/mol
Exact Mass363.09
IUPAC Name1-butyl-3-[2-(dimethylsulfamoyl)phenyl]sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccccc1S(=O)(=O)N(C)C
InChIInChI=1S/C13H21N3O5S2/c1-4-5-10-14-13(17)15-22(18,19)11-8-6-7-9-12(11)23(20,21)16(2)3/h6-9H,4-5,10H2,1-3H3,(H2,14,15,17)
InChIKeyRRLULQHWLZIOOQ-UHFFFAOYSA-N
XLogP0.72
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-naphthalen-1-ylsulfonylurea
CID 125482961
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-pentylurea
CID 134001741
1-(benzenesulfonyl)-3-pentylurea
CID 70503180
1-(2-iodophenyl)sulfonyl-3-propylurea
CID 18987809
1-butyl-3-(2-methylsulfonylthiophen-3-yl)sulfonylurea
CID 13322004
1-(5-amino-2-bromophenyl)sulfonyl-3-butylurea
CID 116645811
zinc 1-butyl-3-(4-methylphenyl)sulfonylurea
CID 54606239
N,N-dimethyl-2-(octylamino)benzenesulfonamide
CID 115568876
2-N,2-N-dimethyl-1-N-[2-(methylamino)ethyl]benzene-1,2-disulfonamide
CID 120708670
N-butyl-4-chloro-3-(dimethylsulfamoyl)benzamide
CID 35709594
1-butyl-3-(3-methylthiophen-2-yl)sulfonylurea
CID 13203354
[3-(butylcarbamoylsulfamoyl)phenyl]phosphonic acid
CID 67821982

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(dimethylsulfamoyl)phenyl]sulfonylurea?
The IUPAC name of 1-butyl-3-[2-(dimethylsulfamoyl)phenyl]sulfonylurea (CID 19966722) is 1-butyl-3-[2-(dimethylsulfamoyl)phenyl]sulfonylurea.
What is the SMILES notation for 1-butyl-3-[2-(dimethylsulfamoyl)phenyl]sulfonylurea?
The canonical SMILES for 1-butyl-3-[2-(dimethylsulfamoyl)phenyl]sulfonylurea is CCCCNC(=O)NS(=O)(=O)c1ccccc1S(=O)(=O)N(C)C.
What is the InChIKey of 1-butyl-3-[2-(dimethylsulfamoyl)phenyl]sulfonylurea?
The InChIKey is RRLULQHWLZIOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5S2/c1-4-5-10-14-13(17)15-22(18,19)11-8-6-7-9-12(11)23(20,21)16(2)3/h6-9H,4-5,10H2,1-3H3,(H2,14,15,17).
What are the key properties of 1-butyl-3-[2-(dimethylsulfamoyl)phenyl]sulfonylurea?
1-butyl-3-[2-(dimethylsulfamoyl)phenyl]sulfonylurea has a molecular weight of 363.46 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(dimethylsulfamoyl)phenyl]sulfonylurea is sourced from PubChem (CID 19966722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).