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

C20H20N4O5S2 — CID 66610832

IUPAC1-[4-[(3-methylsulfonylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)c1
InChIInChI=1S/C20H20N4O5S2/c1-30(26,27)19-6-2-5-17(12-19)24-31(28,29)18-9-7-16(8-10-18)23-20(25)22-14-15-4-3-11-21-13-15/h2-13,24H,14H2,1H3,(H2,22,23,25)
InChIKeyXVPCZOVVGRNEQG-UHFFFAOYSA-N
MW460.54 g/mol
LogP2.61
Rot. Bonds7

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

1-[4-[(3-methylsulfonylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66610832) has the molecular formula C20H20N4O5S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 1-[4-[(3-methylsulfonylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[(3-methylsulfonylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66610832
Molecular FormulaC20H20N4O5S2
Molecular Weight460.54 g/mol
Exact Mass460.09
IUPAC Name1-[4-[(3-methylsulfonylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)c1
InChIInChI=1S/C20H20N4O5S2/c1-30(26,27)19-6-2-5-17(12-19)24-31(28,29)18-9-7-16(8-10-18)23-20(25)22-14-15-4-3-11-21-13-15/h2-13,24H,14H2,1H3,(H2,22,23,25)
InChIKeyXVPCZOVVGRNEQG-UHFFFAOYSA-N
XLogP2.61
TPSA134.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 56929337
1-[4-[(5-fluoro-3-pyridinyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611256
1-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610132
1-[4-[(3-butanimidoylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 174704354
1-[4-[(6-methyl-2-pyridinyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611565
1-[4-[(2-methyl-3-pyridinyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610341
1-(pyridin-3-ylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]urea
CID 66611194
1-[4-[[4-(chloromethoxy)-3-methylphenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 121316859
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
N,N-dimethyl-2-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylamino]benzamide
CID 66611046
1-[4-(3-acetylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610364
1-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135223127

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-methylsulfonylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[(3-methylsulfonylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 66610832) is 1-[4-[(3-methylsulfonylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[(3-methylsulfonylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[(3-methylsulfonylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is CS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)c1.
What is the InChIKey of 1-[4-[(3-methylsulfonylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is XVPCZOVVGRNEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S2/c1-30(26,27)19-6-2-5-17(12-19)24-31(28,29)18-9-7-16(8-10-18)23-20(25)22-14-15-4-3-11-21-13-15/h2-13,24H,14H2,1H3,(H2,22,23,25).
What are the key properties of 1-[4-[(3-methylsulfonylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[(3-methylsulfonylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 460.54 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-methylsulfonylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66610832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).