4-[[[3-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide

C22H20N4O4S — CID 50912860

IUPAC4-[[[3-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
SMILESC=CC(=O)Nc1cccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)c1
InChIInChI=1S/C22H20N4O4S/c1-2-21(27)25-18-5-3-7-20(13-18)31(29,30)24-14-16-8-10-17(11-9-16)22(28)26-19-6-4-12-23-15-19/h2-13,15,24H,1,14H2,(H,25,27)(H,26,28)
InChIKeyLFEDWIOWWNXJLA-UHFFFAOYSA-N
MW436.49 g/mol
LogP2.94
Rot. Bonds8

About 4-[[[3-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide

4-[[[3-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide (PubChem CID 50912860) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is 4-[[[3-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name4-[[[3-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
PubChem CID50912860
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name4-[[[3-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
SMILESC=CC(=O)Nc1cccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)c1
InChIInChI=1S/C22H20N4O4S/c1-2-21(27)25-18-5-3-7-20(13-18)31(29,30)24-14-16-8-10-17(11-9-16)22(28)26-19-6-4-12-23-15-19/h2-13,15,24H,1,14H2,(H,25,27)(H,26,28)
InChIKeyLFEDWIOWWNXJLA-UHFFFAOYSA-N
XLogP2.94
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.94
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

2-methyl-4-[[4-(pyridin-3-ylcarbamoyl)phenyl]methylsulfamoyl]benzoic acid
CID 118158424
4-[[[4-(4-hydroxyphenyl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
CID 70661029
4-[[(2-fluorophenyl)sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
CID 50915038
N-(3-fluorophenyl)-3-(pyridin-3-ylmethylsulfamoyl)benzamide
CID 109064872
N-(3-cyanophenyl)-4-(pyridin-3-ylmethylsulfamoyl)benzamide
CID 109060943
N-(3,4-dichlorophenyl)-3-(pyridin-3-ylmethylsulfamoyl)benzamide
CID 2564609
4-[[[4-[3-(2-aminoethoxy)propyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
CID 70659860
N-(3-methoxyphenyl)-4-(pyridin-4-ylmethylsulfamoyl)benzamide
CID 109060995
4-(aminomethyl)-N-pyridin-3-ylbenzamide
CID 16774572
N-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxamide
CID 39736173
3-(benzylsulfamoyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]benzamide
CID 34424924
4-[[[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
CID 70655448

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide?
The IUPAC name of 4-[[[3-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide (CID 50912860) is 4-[[[3-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 4-[[[3-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide?
The canonical SMILES for 4-[[[3-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide is C=CC(=O)Nc1cccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)c1.
What is the InChIKey of 4-[[[3-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide?
The InChIKey is LFEDWIOWWNXJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-2-21(27)25-18-5-3-7-20(13-18)31(29,30)24-14-16-8-10-17(11-9-16)22(28)26-19-6-4-12-23-15-19/h2-13,15,24H,1,14H2,(H,25,27)(H,26,28).
What are the key properties of 4-[[[3-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide?
4-[[[3-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide has a molecular weight of 436.49 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 50912860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).