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

C21H22N4O4S — CID 135222588

IUPAC1-[4-[(4-methoxyphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea
SMILESCOc1ccc(CS(=O)(=O)Nc2ccc(NC(=O)NCc3ccncc3)cc2)cc1
InChIInChI=1S/C21H22N4O4S/c1-29-20-8-2-17(3-9-20)15-30(27,28)25-19-6-4-18(5-7-19)24-21(26)23-14-16-10-12-22-13-11-16/h2-13,25H,14-15H2,1H3,(H2,23,24,26)
InChIKeyHGBCHYLZGGPBTE-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.35
Rot. Bonds8

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

1-[4-[(4-methoxyphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 135222588) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-[4-[(4-methoxyphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[(4-methoxyphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea
PubChem CID135222588
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name1-[4-[(4-methoxyphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea
SMILESCOc1ccc(CS(=O)(=O)Nc2ccc(NC(=O)NCc3ccncc3)cc2)cc1
InChIInChI=1S/C21H22N4O4S/c1-29-20-8-2-17(3-9-20)15-30(27,28)25-19-6-4-18(5-7-19)24-21(26)23-14-16-10-12-22-13-11-16/h2-13,25H,14-15H2,1H3,(H2,23,24,26)
InChIKeyHGBCHYLZGGPBTE-UHFFFAOYSA-N
XLogP3.35
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(4-fluorophenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135231176
1-[4-[(4-methoxyphenyl)methylsulfanylamino]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 142402036
1-[4-[(3-methoxyphenyl)sulfonylmethyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 157293862
1-[4-(methanesulfonamido)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 108875244
1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222523
1-[(4-methoxyphenyl)methyl]-3-(4-sulfamoylphenyl)urea
CID 27870188
1-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135223127
methyl 4-[[(4-methoxyphenyl)carbamoylamino]methyl]benzoate
CID 34667949
1-pyridin-4-yl-3-[[4-(sulfamoylmethyl)phenyl]methyl]urea
CID 53498818
1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]phenyl]urea
CID 171778522
1-[4-(benzenesulfonyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 156824686
1-[(4-methoxyphenyl)methyl]-3-[4-(pyridin-3-ylmethyl)phenyl]urea
CID 156824740

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methoxyphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[4-[(4-methoxyphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea (CID 135222588) is 1-[4-[(4-methoxyphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-[(4-methoxyphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[4-[(4-methoxyphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea is COc1ccc(CS(=O)(=O)Nc2ccc(NC(=O)NCc3ccncc3)cc2)cc1.
What is the InChIKey of 1-[4-[(4-methoxyphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is HGBCHYLZGGPBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-29-20-8-2-17(3-9-20)15-30(27,28)25-19-6-4-18(5-7-19)24-21(26)23-14-16-10-12-22-13-11-16/h2-13,25H,14-15H2,1H3,(H2,23,24,26).
What are the key properties of 1-[4-[(4-methoxyphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea?
1-[4-[(4-methoxyphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea has a molecular weight of 426.50 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methoxyphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 135222588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).