1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-sulfamoylpropyl)urea

C12H17F2N3O4S — CID 131961772

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-sulfamoylpropyl)urea
SMILESCC(CNC(=O)NCc1ccccc1OC(F)F)S(N)(=O)=O
InChIInChI=1S/C12H17F2N3O4S/c1-8(22(15,19)20)6-16-12(18)17-7-9-4-2-3-5-10(9)21-11(13)14/h2-5,8,11H,6-7H2,1H3,(H2,15,19,20)(H2,16,17,18)
InChIKeyPSWVFXXMULAIBO-UHFFFAOYSA-N
MW337.35 g/mol
LogP0.76
Rot. Bonds7

About 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-sulfamoylpropyl)urea

1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-sulfamoylpropyl)urea (PubChem CID 131961772) has the molecular formula C12H17F2N3O4S and a molecular weight of 337.35 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-sulfamoylpropyl)urea.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-sulfamoylpropyl)urea
PubChem CID131961772
Molecular FormulaC12H17F2N3O4S
Molecular Weight337.35 g/mol
Exact Mass337.09
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-sulfamoylpropyl)urea
SMILESCC(CNC(=O)NCc1ccccc1OC(F)F)S(N)(=O)=O
InChIInChI=1S/C12H17F2N3O4S/c1-8(22(15,19)20)6-16-12(18)17-7-9-4-2-3-5-10(9)21-11(13)14/h2-5,8,11H,6-7H2,1H3,(H2,15,19,20)(H2,16,17,18)
InChIKeyPSWVFXXMULAIBO-UHFFFAOYSA-N
XLogP0.76
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-(difluoromethoxy)phenyl]methyl]-3-(5-methylhexan-2-yl)urea
CID 78833839
N-[4-[[2-(difluoromethoxy)phenyl]methylcarbamoylamino]phenyl]-2-methylpropanamide
CID 86987896
(2R)-2-amino-N-[[2-(difluoromethoxy)phenyl]methyl]-3,3-dimethylbutanamide
CID 103929683
N-[[2-(difluoromethoxy)phenyl]methyl]-3-methylsulfonylazetidine-1-carboxamide
CID 122154861
N-[2-[[2-(difluoromethoxy)phenyl]methylamino]ethyl]-2-methylpropanamide
CID 28651324
methyl 2-[[2-(difluoromethoxy)phenyl]methylamino]propanoate
CID 60780590
N-benzyl-3-[[2-(difluoromethoxy)phenyl]methylcarbamoylamino]propanamide
CID 51129432
methyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111866418
2-[[2-(difluoromethoxy)phenyl]methylamino]ethylurea
CID 83109474
(2R)-1-[[2-(difluoromethoxy)phenyl]methylamino]propan-2-ol
CID 93033134
5-[[2-(difluoromethoxy)phenyl]methylamino]-3-methyl-5-oxopentanoic acid
CID 62965388
1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-[(2-propan-2-yloxyphenyl)methyl]urea
CID 55912713

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-sulfamoylpropyl)urea?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-sulfamoylpropyl)urea (CID 131961772) is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-sulfamoylpropyl)urea.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-sulfamoylpropyl)urea?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-sulfamoylpropyl)urea is CC(CNC(=O)NCc1ccccc1OC(F)F)S(N)(=O)=O.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-sulfamoylpropyl)urea?
The InChIKey is PSWVFXXMULAIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O4S/c1-8(22(15,19)20)6-16-12(18)17-7-9-4-2-3-5-10(9)21-11(13)14/h2-5,8,11H,6-7H2,1H3,(H2,15,19,20)(H2,16,17,18).
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-sulfamoylpropyl)urea?
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-sulfamoylpropyl)urea has a molecular weight of 337.35 g/mol, XLogP of 0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-sulfamoylpropyl)urea is sourced from PubChem (CID 131961772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).