1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-pentylurea

C15H25N3O3S — CID 134001741

IUPAC1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-pentylurea
SMILESCCCCCNC(=O)NCc1ccccc1S(=O)(=O)N(C)C
InChIInChI=1S/C15H25N3O3S/c1-4-5-8-11-16-15(19)17-12-13-9-6-7-10-14(13)22(20,21)18(2)3/h6-7,9-10H,4-5,8,11-12H2,1-3H3,(H2,16,17,19)
InChIKeyNRMLJZTWPUPIKA-UHFFFAOYSA-N
MW327.45 g/mol
LogP1.93
Rot. Bonds8

About 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-pentylurea

1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-pentylurea (PubChem CID 134001741) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-pentylurea.

Molecular Properties

Compound Name1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-pentylurea
PubChem CID134001741
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC Name1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-pentylurea
SMILESCCCCCNC(=O)NCc1ccccc1S(=O)(=O)N(C)C
InChIInChI=1S/C15H25N3O3S/c1-4-5-8-11-16-15(19)17-12-13-9-6-7-10-14(13)22(20,21)18(2)3/h6-7,9-10H,4-5,8,11-12H2,1-3H3,(H2,16,17,19)
InChIKeyNRMLJZTWPUPIKA-UHFFFAOYSA-N
XLogP1.93
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
CID 24664693
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylurea
CID 17459150
1-[[4-(dimethylamino)phenyl]methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
CID 41430913
1-butyl-3-[2-(dimethylsulfamoyl)phenyl]sulfonylurea
CID 19966722
2-(benzylcarbamoylamino)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]acetamide
CID 24614024
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine
CID 111160691
1-butyl-3-[(2-hydroxyphenyl)methyl]urea
CID 115598931
2-[(dibutylsulfamoylamino)methyl]-N,N-dimethylbenzenesulfonamide
CID 55904290
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
CID 41181880
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N',N'-dipropylpentanediamide
CID 56538624
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-octan-2-ylguanidine
CID 111212345
1-hexyl-3-[(2-methoxyphenyl)methyl]urea
CID 30694177

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-pentylurea?
The IUPAC name of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-pentylurea (CID 134001741) is 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-pentylurea.
What is the SMILES notation for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-pentylurea?
The canonical SMILES for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-pentylurea is CCCCCNC(=O)NCc1ccccc1S(=O)(=O)N(C)C.
What is the InChIKey of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-pentylurea?
The InChIKey is NRMLJZTWPUPIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3S/c1-4-5-8-11-16-15(19)17-12-13-9-6-7-10-14(13)22(20,21)18(2)3/h6-7,9-10H,4-5,8,11-12H2,1-3H3,(H2,16,17,19).
What are the key properties of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-pentylurea?
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-pentylurea has a molecular weight of 327.45 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-pentylurea is sourced from PubChem (CID 134001741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).