3-chloro-N,N-diethyl-5-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfinylbenzamide

C25H24ClN3O3S — CID 90011949

IUPAC3-chloro-N,N-diethyl-5-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfinylbenzamide
SMILESCCN(CC)C(=O)c1cc(Cl)cc(S(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)c1
InChIInChI=1S/C25H24ClN3O3S/c1-3-29(4-2)25(31)19-14-20(26)16-23(15-19)33(32)22-10-8-21(9-11-22)28-24(30)12-7-18-6-5-13-27-17-18/h5-17H,3-4H2,1-2H3,(H,28,30)/b12-7+
InChIKeyUISJTZXEXLTSSX-KPKJPENVSA-N
MW482.01 g/mol
LogP5.04
Rot. Bonds8

About 3-chloro-N,N-diethyl-5-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfinylbenzamide

3-chloro-N,N-diethyl-5-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfinylbenzamide (PubChem CID 90011949) has the molecular formula C25H24ClN3O3S and a molecular weight of 482.01 g/mol. Its IUPAC name is 3-chloro-N,N-diethyl-5-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfinylbenzamide.

Molecular Properties

Compound Name3-chloro-N,N-diethyl-5-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfinylbenzamide
PubChem CID90011949
Molecular FormulaC25H24ClN3O3S
Molecular Weight482.01 g/mol
Exact Mass481.12
IUPAC Name3-chloro-N,N-diethyl-5-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfinylbenzamide
SMILESCCN(CC)C(=O)c1cc(Cl)cc(S(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)c1
InChIInChI=1S/C25H24ClN3O3S/c1-3-29(4-2)25(31)19-14-20(26)16-23(15-19)33(32)22-10-8-21(9-11-22)28-24(30)12-7-18-6-5-13-27-17-18/h5-17H,3-4H2,1-2H3,(H,28,30)/b12-7+
InChIKeyUISJTZXEXLTSSX-KPKJPENVSA-N
XLogP5.04
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.01
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide
CID 8503699
N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-pyridin-3-ylprop-2-enamide
CID 76858101
N-[4-[ethyl(propan-2-yl)amino]phenyl]-3-pyridin-3-ylprop-2-enamide
CID 74659842
(E)-N-(3-chlorophenyl)-3-pyridin-3-ylprop-2-enamide
CID 47148186
N-(3-methylphenyl)-3-pyridin-3-ylprop-2-enamide
CID 71899114
(E)-N-[4-(cyanomethyl)phenyl]-3-pyridin-3-ylprop-2-enamide
CID 38072631
(E)-3-(3-chlorophenyl)-N-pyridin-3-ylprop-2-enamide
CID 6073794
2-methyl-5-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid
CID 77003813
N-[4-(4-ethoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978968
(E)-N-[4-(4-ethoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978966
(E)-N-[3-(methylcarbamoylamino)phenyl]-3-pyridin-3-ylprop-2-enamide
CID 38160719
N,N-diethyl-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 26712685

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,N-diethyl-5-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfinylbenzamide?
The IUPAC name of 3-chloro-N,N-diethyl-5-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfinylbenzamide (CID 90011949) is 3-chloro-N,N-diethyl-5-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfinylbenzamide.
What is the SMILES notation for 3-chloro-N,N-diethyl-5-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfinylbenzamide?
The canonical SMILES for 3-chloro-N,N-diethyl-5-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfinylbenzamide is CCN(CC)C(=O)c1cc(Cl)cc(S(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)c1.
What is the InChIKey of 3-chloro-N,N-diethyl-5-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfinylbenzamide?
The InChIKey is UISJTZXEXLTSSX-KPKJPENVSA-N. The full InChI is InChI=1S/C25H24ClN3O3S/c1-3-29(4-2)25(31)19-14-20(26)16-23(15-19)33(32)22-10-8-21(9-11-22)28-24(30)12-7-18-6-5-13-27-17-18/h5-17H,3-4H2,1-2H3,(H,28,30)/b12-7+.
What are the key properties of 3-chloro-N,N-diethyl-5-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfinylbenzamide?
3-chloro-N,N-diethyl-5-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfinylbenzamide has a molecular weight of 482.01 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,N-diethyl-5-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfinylbenzamide is sourced from PubChem (CID 90011949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).