2-[2-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]prop-2-enoic acid

C22H19N3O5S — CID 174824560

IUPAC2-[2-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccccc1S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C22H19N3O5S/c1-15(21(26)27)19-6-2-3-7-20(19)31(29,30)18-10-8-17(9-11-18)25-22(28)24-14-16-5-4-12-23-13-16/h2-13H,1,14H2,(H,26,27)(H2,24,25,28)
InChIKeyJXQDMVVWDDHOKX-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.33
Rot. Bonds7

About 2-[2-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]prop-2-enoic acid

2-[2-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]prop-2-enoic acid (PubChem CID 174824560) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is 2-[2-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[2-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]prop-2-enoic acid
PubChem CID174824560
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Name2-[2-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccccc1S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C22H19N3O5S/c1-15(21(26)27)19-6-2-3-7-20(19)31(29,30)18-10-8-17(9-11-18)25-22(28)24-14-16-5-4-12-23-13-16/h2-13H,1,14H2,(H,26,27)(H2,24,25,28)
InChIKeyJXQDMVVWDDHOKX-UHFFFAOYSA-N
XLogP3.33
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2-methyl-3-pyridinyl)sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610637
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-[4-(2,4-dihydroxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 155095771
azane;1-phenyl-3-(pyridin-3-ylmethyl)urea
CID 175504411
1-[4-(3,5-dichlorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610083
1-[4-(4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66613925
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-[hydroxy(oxido)amino]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 163182359
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
1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47125675

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]prop-2-enoic acid?
The IUPAC name of 2-[2-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]prop-2-enoic acid (CID 174824560) is 2-[2-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]prop-2-enoic acid.
What is the SMILES notation for 2-[2-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]prop-2-enoic acid?
The canonical SMILES for 2-[2-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]prop-2-enoic acid is C=C(C(=O)O)c1ccccc1S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1.
What is the InChIKey of 2-[2-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]prop-2-enoic acid?
The InChIKey is JXQDMVVWDDHOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-15(21(26)27)19-6-2-3-7-20(19)31(29,30)18-10-8-17(9-11-18)25-22(28)24-14-16-5-4-12-23-13-16/h2-13H,1,14H2,(H,26,27)(H2,24,25,28).
What are the key properties of 2-[2-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]prop-2-enoic acid?
2-[2-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]prop-2-enoic acid has a molecular weight of 437.48 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]prop-2-enoic acid is sourced from PubChem (CID 174824560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).