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

C21H21N3O4S — CID 157293862

IUPAC1-[4-[(3-methoxyphenyl)sulfonylmethyl]phenyl]-3-(pyridin-4-ylmethyl)urea
SMILESCOc1cccc(S(=O)(=O)Cc2ccc(NC(=O)NCc3ccncc3)cc2)c1
InChIInChI=1S/C21H21N3O4S/c1-28-19-3-2-4-20(13-19)29(26,27)15-17-5-7-18(8-6-17)24-21(25)23-14-16-9-11-22-12-10-16/h2-13H,14-15H2,1H3,(H2,23,24,25)
InChIKeyBBCOZWORMLVUIQ-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.39
Rot. Bonds7

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

1-[4-[(3-methoxyphenyl)sulfonylmethyl]phenyl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 157293862) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 1-[4-[(3-methoxyphenyl)sulfonylmethyl]phenyl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[(3-methoxyphenyl)sulfonylmethyl]phenyl]-3-(pyridin-4-ylmethyl)urea
PubChem CID157293862
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name1-[4-[(3-methoxyphenyl)sulfonylmethyl]phenyl]-3-(pyridin-4-ylmethyl)urea
SMILESCOc1cccc(S(=O)(=O)Cc2ccc(NC(=O)NCc3ccncc3)cc2)c1
InChIInChI=1S/C21H21N3O4S/c1-28-19-3-2-4-20(13-19)29(26,27)15-17-5-7-18(8-6-17)24-21(25)23-14-16-9-11-22-12-10-16/h2-13H,14-15H2,1H3,(H2,23,24,25)
InChIKeyBBCOZWORMLVUIQ-UHFFFAOYSA-N
XLogP3.39
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222523
1-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135223127
1-[4-[(4-methoxyphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222588
1-[4-[2-(3-methoxyphenyl)phenyl]sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea
CID 135223135
1-(3-methoxyphenyl)-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]urea
CID 55483301
1-[4-[(4-methoxyphenyl)methylsulfanylamino]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 142402036
3-[(4-methoxyphenyl)methylcarbamoylamino]benzenesulfonic acid
CID 108868131
1-(3-methoxyphenyl)-3-[(4-methylphenyl)methyl]urea
CID 3785527
1-[4-(benzenesulfonyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 156824686
1-[(4-methoxyphenyl)methyl]-3-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]urea
CID 1243878
1-[4-(3-iodophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222928
1-(3-methoxyphenyl)-3-(2-pyridin-4-ylethyl)urea
CID 5297462

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-methoxyphenyl)sulfonylmethyl]phenyl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[4-[(3-methoxyphenyl)sulfonylmethyl]phenyl]-3-(pyridin-4-ylmethyl)urea (CID 157293862) is 1-[4-[(3-methoxyphenyl)sulfonylmethyl]phenyl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-[(3-methoxyphenyl)sulfonylmethyl]phenyl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[4-[(3-methoxyphenyl)sulfonylmethyl]phenyl]-3-(pyridin-4-ylmethyl)urea is COc1cccc(S(=O)(=O)Cc2ccc(NC(=O)NCc3ccncc3)cc2)c1.
What is the InChIKey of 1-[4-[(3-methoxyphenyl)sulfonylmethyl]phenyl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is BBCOZWORMLVUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-28-19-3-2-4-20(13-19)29(26,27)15-17-5-7-18(8-6-17)24-21(25)23-14-16-9-11-22-12-10-16/h2-13H,14-15H2,1H3,(H2,23,24,25).
What are the key properties of 1-[4-[(3-methoxyphenyl)sulfonylmethyl]phenyl]-3-(pyridin-4-ylmethyl)urea?
1-[4-[(3-methoxyphenyl)sulfonylmethyl]phenyl]-3-(pyridin-4-ylmethyl)urea has a molecular weight of 411.48 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-methoxyphenyl)sulfonylmethyl]phenyl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 157293862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).