1-[4-(3-acetylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

C21H19N3O4S — CID 66610364

IUPAC1-[4-(3-acetylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCC(=O)c1cccc(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)c1
InChIInChI=1S/C21H19N3O4S/c1-15(25)17-5-2-6-20(12-17)29(27,28)19-9-7-18(8-10-19)24-21(26)23-14-16-4-3-11-22-13-16/h2-13H,14H2,1H3,(H2,23,24,26)
InChIKeyXMMXVOGKZATZRV-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.44
Rot. Bonds6

About 1-[4-(3-acetylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-(3-acetylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66610364) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 1-[4-(3-acetylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(3-acetylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66610364
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name1-[4-(3-acetylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCC(=O)c1cccc(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)c1
InChIInChI=1S/C21H19N3O4S/c1-15(25)17-5-2-6-20(12-17)29(27,28)19-9-7-18(8-10-19)24-21(26)23-14-16-4-3-11-22-13-16/h2-13H,14H2,1H3,(H2,23,24,26)
InChIKeyXMMXVOGKZATZRV-UHFFFAOYSA-N
XLogP3.44
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methylpropyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide
CID 66610835
N-(2-hydroxyethyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide
CID 66610154
N-cyclopentyl-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide
CID 56929064
1-(4-acetylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 17280574
1-[4-(3,5-dichlorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610083
1-[4-(6-methoxynaphthalen-2-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611293
1-[4-(3,4-dimethylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;formamide
CID 174859063
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-[4-(1-methylindazol-5-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66614235
1-[4-[(2-methyl-3-pyridinyl)sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610637
1-[4-[(3-methylsulfonylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610832
1-[4-(4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66613925

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-acetylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-(3-acetylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 66610364) is 1-[4-(3-acetylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-(3-acetylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-(3-acetylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is CC(=O)c1cccc(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)c1.
What is the InChIKey of 1-[4-(3-acetylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is XMMXVOGKZATZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-15(25)17-5-2-6-20(12-17)29(27,28)19-9-7-18(8-10-19)24-21(26)23-14-16-4-3-11-22-13-16/h2-13H,14H2,1H3,(H2,23,24,26).
What are the key properties of 1-[4-(3-acetylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-(3-acetylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 409.47 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-acetylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66610364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).