1-(2-methylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea

C12H19N3O3S — CID 47133593

IUPAC1-(2-methylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea
SMILESCC(C)CNC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H19N3O3S/c1-9(2)7-14-12(16)15-8-10-3-5-11(6-4-10)19(13,17)18/h3-6,9H,7-8H2,1-2H3,(H2,13,17,18)(H2,14,15,16)
InChIKeyWHVVUUZDNJPIOL-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.79
Rot. Bonds5

About 1-(2-methylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea

1-(2-methylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea (PubChem CID 47133593) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea
PubChem CID47133593
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name1-(2-methylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea
SMILESCC(C)CNC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H19N3O3S/c1-9(2)7-14-12(16)15-8-10-3-5-11(6-4-10)19(13,17)18/h3-6,9H,7-8H2,1-2H3,(H2,13,17,18)(H2,14,15,16)
InChIKeyWHVVUUZDNJPIOL-UHFFFAOYSA-N
XLogP0.79
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-3-[(4-sulfamoylphenyl)methyl]urea
CID 24685233
2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid
CID 3655603
(2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid
CID 939163
methyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate
CID 2005630
N-(3-methylbutyl)-N'-[(4-sulfamoylphenyl)methyl]oxamide
CID 108520363
1-[(2S)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]urea
CID 94151759
(2S)-2-amino-3-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide;hydrochloride
CID 119263313
methyl (2R,3R)-3-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate
CID 51432316
1-(2-methylpropyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea
CID 47024767
4-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoic acid
CID 61183507
2,2-dichloro-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 4557317
4-methyl-N-[(4-sulfamoylphenyl)methyl]thiophene-3-carboxamide
CID 79777228

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea?
The IUPAC name of 1-(2-methylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea (CID 47133593) is 1-(2-methylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea.
What is the SMILES notation for 1-(2-methylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea?
The canonical SMILES for 1-(2-methylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea is CC(C)CNC(=O)NCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-(2-methylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea?
The InChIKey is WHVVUUZDNJPIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-9(2)7-14-12(16)15-8-10-3-5-11(6-4-10)19(13,17)18/h3-6,9H,7-8H2,1-2H3,(H2,13,17,18)(H2,14,15,16).
What are the key properties of 1-(2-methylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea?
1-(2-methylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea has a molecular weight of 285.37 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea is sourced from PubChem (CID 47133593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).