1-methyl-3-[4-[methyl(pentan-3-yl)sulfamoyl]hexan-2-yl]urea

C14H31N3O3S — CID 134473441

IUPAC1-methyl-3-[4-[methyl(pentan-3-yl)sulfamoyl]hexan-2-yl]urea
SMILESCCC(CC)N(C)S(=O)(=O)C(CC)CC(C)NC(=O)NC
InChIInChI=1S/C14H31N3O3S/c1-7-12(8-2)17(6)21(19,20)13(9-3)10-11(4)16-14(18)15-5/h11-13H,7-10H2,1-6H3,(H2,15,16,18)
InChIKeyVVSCKLYQVZOQNJ-UHFFFAOYSA-N
MW321.49 g/mol
LogP1.92
Rot. Bonds9

About 1-methyl-3-[4-[methyl(pentan-3-yl)sulfamoyl]hexan-2-yl]urea

1-methyl-3-[4-[methyl(pentan-3-yl)sulfamoyl]hexan-2-yl]urea (PubChem CID 134473441) has the molecular formula C14H31N3O3S and a molecular weight of 321.49 g/mol. Its IUPAC name is 1-methyl-3-[4-[methyl(pentan-3-yl)sulfamoyl]hexan-2-yl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-[methyl(pentan-3-yl)sulfamoyl]hexan-2-yl]urea
PubChem CID134473441
Molecular FormulaC14H31N3O3S
Molecular Weight321.49 g/mol
Exact Mass321.21
IUPAC Name1-methyl-3-[4-[methyl(pentan-3-yl)sulfamoyl]hexan-2-yl]urea
SMILESCCC(CC)N(C)S(=O)(=O)C(CC)CC(C)NC(=O)NC
InChIInChI=1S/C14H31N3O3S/c1-7-12(8-2)17(6)21(19,20)13(9-3)10-11(4)16-14(18)15-5/h11-13H,7-10H2,1-6H3,(H2,15,16,18)
InChIKeyVVSCKLYQVZOQNJ-UHFFFAOYSA-N
XLogP1.92
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Butan-2-ylcarbamoyl)-1-methylsulfonyl-1-pentylurea
CID 3000097
3-(Butan-2-ylcarbamoyl)-1-cyclohexyl-1-methylsulfonylurea
CID 3579134
Urea, N-isopropyl-N'-(6-methylsulfinylhexyl)-
CID 541448
N-cyclobutyl-3-sulfamoylpiperidine-1-carboxamide
CID 116658849
N-isopropyl-N'-(7-methylsulfinyl-n-heptyl)urea
CID 15380343
1-Cyclopentyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]urea
CID 47322289
1-Cyclohexyl-3-(2-methylsulfinylethyl)urea
CID 56793075
3-Cyclohexyl-1-(2-methylsulfonylethyl)-1-propan-2-ylurea
CID 71907570
1-[(1S)-1-cyclopropylethyl]-3-[3-(ethylsulfonylamino)propyl]-1-methylurea
CID 95635035
(2R)-N-butyl-2-(sulfamoylmethyl)pyrrolidine-1-carboxamide
CID 97308164
N-cyclobutyl-4-(methylsulfamoyl)piperidine-1-carboxamide
CID 127307374
N-isopropyl-N'-(7-methylsulfonylheptyl)urea
CID 129819404

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[methyl(pentan-3-yl)sulfamoyl]hexan-2-yl]urea?
The IUPAC name of 1-methyl-3-[4-[methyl(pentan-3-yl)sulfamoyl]hexan-2-yl]urea (CID 134473441) is 1-methyl-3-[4-[methyl(pentan-3-yl)sulfamoyl]hexan-2-yl]urea.
What is the SMILES notation for 1-methyl-3-[4-[methyl(pentan-3-yl)sulfamoyl]hexan-2-yl]urea?
The canonical SMILES for 1-methyl-3-[4-[methyl(pentan-3-yl)sulfamoyl]hexan-2-yl]urea is CCC(CC)N(C)S(=O)(=O)C(CC)CC(C)NC(=O)NC.
What is the InChIKey of 1-methyl-3-[4-[methyl(pentan-3-yl)sulfamoyl]hexan-2-yl]urea?
The InChIKey is VVSCKLYQVZOQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O3S/c1-7-12(8-2)17(6)21(19,20)13(9-3)10-11(4)16-14(18)15-5/h11-13H,7-10H2,1-6H3,(H2,15,16,18).
What are the key properties of 1-methyl-3-[4-[methyl(pentan-3-yl)sulfamoyl]hexan-2-yl]urea?
1-methyl-3-[4-[methyl(pentan-3-yl)sulfamoyl]hexan-2-yl]urea has a molecular weight of 321.49 g/mol, XLogP of 1.92, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[methyl(pentan-3-yl)sulfamoyl]hexan-2-yl]urea is sourced from PubChem (CID 134473441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).