1-[4-[(2-methoxyphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea

C21H22N4O4S — CID 135222902

IUPAC1-[4-[(2-methoxyphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea
SMILESCOc1ccccc1CS(=O)(=O)Nc1ccc(NC(=O)NCc2ccncc2)cc1
InChIInChI=1S/C21H22N4O4S/c1-29-20-5-3-2-4-17(20)15-30(27,28)25-19-8-6-18(7-9-19)24-21(26)23-14-16-10-12-22-13-11-16/h2-13,25H,14-15H2,1H3,(H2,23,24,26)
InChIKeyVGXPPWMEAYGSEB-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.35
Rot. Bonds8

About 1-[4-[(2-methoxyphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea

1-[4-[(2-methoxyphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 135222902) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-[4-[(2-methoxyphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[(2-methoxyphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea
PubChem CID135222902
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name1-[4-[(2-methoxyphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea
SMILESCOc1ccccc1CS(=O)(=O)Nc1ccc(NC(=O)NCc2ccncc2)cc1
InChIInChI=1S/C21H22N4O4S/c1-29-20-5-3-2-4-17(20)15-30(27,28)25-19-8-6-18(7-9-19)24-21(26)23-14-16-10-12-22-13-11-16/h2-13,25H,14-15H2,1H3,(H2,23,24,26)
InChIKeyVGXPPWMEAYGSEB-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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methoxyphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[4-[(2-methoxyphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea (CID 135222902) is 1-[4-[(2-methoxyphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-[(2-methoxyphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[4-[(2-methoxyphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea is COc1ccccc1CS(=O)(=O)Nc1ccc(NC(=O)NCc2ccncc2)cc1.
What is the InChIKey of 1-[4-[(2-methoxyphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is VGXPPWMEAYGSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-29-20-5-3-2-4-17(20)15-30(27,28)25-19-8-6-18(7-9-19)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-[(2-methoxyphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea?
1-[4-[(2-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-[(2-methoxyphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 135222902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).