1-[4-[(4-methoxy-2-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

C21H22N4O4S — CID 66610845

IUPAC1-[4-[(4-methoxy-2-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)c(C)c1
InChIInChI=1S/C21H22N4O4S/c1-15-12-18(29-2)7-10-20(15)25-30(27,28)19-8-5-17(6-9-19)24-21(26)23-14-16-4-3-11-22-13-16/h3-13,25H,14H2,1-2H3,(H2,23,24,26)
InChIKeyRZGZBDIPBQREOV-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.52
Rot. Bonds7

About 1-[4-[(4-methoxy-2-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[(4-methoxy-2-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66610845) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-[4-[(4-methoxy-2-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[(4-methoxy-2-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66610845
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name1-[4-[(4-methoxy-2-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)c(C)c1
InChIInChI=1S/C21H22N4O4S/c1-15-12-18(29-2)7-10-20(15)25-30(27,28)19-8-5-17(6-9-19)24-21(26)23-14-16-4-3-11-22-13-16/h3-13,25H,14H2,1-2H3,(H2,23,24,26)
InChIKeyRZGZBDIPBQREOV-UHFFFAOYSA-N
XLogP3.52
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(6-methoxynaphthalen-2-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611293
1-[4-[(2-methyl-3-pyridinyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610341
1-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 56929337
1-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610132
1-[4-[[4-(chloromethoxy)-3-methylphenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 121316859
N,N-dimethyl-2-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylamino]benzamide
CID 66611046
1-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135223127
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-[4-[(6-methyl-2-pyridinyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611565
1-[4-[(3-methylsulfonylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610832
1-[4-[(5-fluoro-3-pyridinyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611256
1-[4-[[2,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 88907311

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methoxy-2-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[(4-methoxy-2-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 66610845) is 1-[4-[(4-methoxy-2-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[(4-methoxy-2-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[(4-methoxy-2-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is COc1ccc(NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)c(C)c1.
What is the InChIKey of 1-[4-[(4-methoxy-2-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is RZGZBDIPBQREOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-15-12-18(29-2)7-10-20(15)25-30(27,28)19-8-5-17(6-9-19)24-21(26)23-14-16-4-3-11-22-13-16/h3-13,25H,14H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-[4-[(4-methoxy-2-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[(4-methoxy-2-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 426.50 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methoxy-2-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66610845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).