1-[3-(benzylsulfamoyl)phenyl]-3-(pyridin-4-ylmethyl)urea

C20H20N4O3S — CID 135231284

IUPAC1-[3-(benzylsulfamoyl)phenyl]-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccncc1)Nc1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C20H20N4O3S/c25-20(22-14-17-9-11-21-12-10-17)24-18-7-4-8-19(13-18)28(26,27)23-15-16-5-2-1-3-6-16/h1-13,23H,14-15H2,(H2,22,24,25)
InChIKeyQQCUJSWTFIPFKE-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.88
Rot. Bonds7

About 1-[3-(benzylsulfamoyl)phenyl]-3-(pyridin-4-ylmethyl)urea

1-[3-(benzylsulfamoyl)phenyl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 135231284) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-[3-(benzylsulfamoyl)phenyl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[3-(benzylsulfamoyl)phenyl]-3-(pyridin-4-ylmethyl)urea
PubChem CID135231284
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name1-[3-(benzylsulfamoyl)phenyl]-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccncc1)Nc1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C20H20N4O3S/c25-20(22-14-17-9-11-21-12-10-17)24-18-7-4-8-19(13-18)28(26,27)23-15-16-5-2-1-3-6-16/h1-13,23H,14-15H2,(H2,22,24,25)
InChIKeyQQCUJSWTFIPFKE-UHFFFAOYSA-N
XLogP2.88
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(3-methylphenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222648
1-[4-[(2-bromophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 171778499
N-benzyl-N-methyl-3-(pyridin-4-ylmethylsulfamoyl)benzamide
CID 109064677
1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222523
1-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222969
1-[4-[[2-(dimethylamino)phenyl]methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222662
3-[(4-methylphenyl)methylsulfamoyl]-N-(pyridin-4-ylmethyl)benzamide
CID 109064600
1-[4-(3-iodophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222928
1-phenyl-3-[(3-sulfamoylphenyl)methyl]urea
CID 51970987
N-phenyl-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135223119
3-(benzylsulfamoyl)-N-[3-(hydroxymethyl)phenyl]benzamide
CID 9300349
1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]urea
CID 135223136

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzylsulfamoyl)phenyl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[3-(benzylsulfamoyl)phenyl]-3-(pyridin-4-ylmethyl)urea (CID 135231284) is 1-[3-(benzylsulfamoyl)phenyl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[3-(benzylsulfamoyl)phenyl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[3-(benzylsulfamoyl)phenyl]-3-(pyridin-4-ylmethyl)urea is O=C(NCc1ccncc1)Nc1cccc(S(=O)(=O)NCc2ccccc2)c1.
What is the InChIKey of 1-[3-(benzylsulfamoyl)phenyl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is QQCUJSWTFIPFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c25-20(22-14-17-9-11-21-12-10-17)24-18-7-4-8-19(13-18)28(26,27)23-15-16-5-2-1-3-6-16/h1-13,23H,14-15H2,(H2,22,24,25).
What are the key properties of 1-[3-(benzylsulfamoyl)phenyl]-3-(pyridin-4-ylmethyl)urea?
1-[3-(benzylsulfamoyl)phenyl]-3-(pyridin-4-ylmethyl)urea has a molecular weight of 396.47 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzylsulfamoyl)phenyl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 135231284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).