N-propan-2-yl-3-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfonylbenzamide

C24H23N3O4S — CID 70978341

IUPACN-propan-2-yl-3-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfonylbenzamide
SMILESCC(C)NC(=O)c1cccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)c1
InChIInChI=1S/C24H23N3O4S/c1-17(2)26-24(29)19-6-3-7-22(15-19)32(30,31)21-11-9-20(10-12-21)27-23(28)13-8-18-5-4-14-25-16-18/h3-17H,1-2H3,(H,26,29)(H,27,28)/b13-8+
InChIKeyQFWUYPCIBPBNOA-MDWZMJQESA-N
MW449.53 g/mol
LogP3.70
Rot. Bonds7

About N-propan-2-yl-3-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfonylbenzamide

N-propan-2-yl-3-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfonylbenzamide (PubChem CID 70978341) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-propan-2-yl-3-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-propan-2-yl-3-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfonylbenzamide
PubChem CID70978341
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC NameN-propan-2-yl-3-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfonylbenzamide
SMILESCC(C)NC(=O)c1cccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)c1
InChIInChI=1S/C24H23N3O4S/c1-17(2)26-24(29)19-6-3-7-22(15-19)32(30,31)21-11-9-20(10-12-21)27-23(28)13-8-18-5-4-14-25-16-18/h3-17H,1-2H3,(H,26,29)(H,27,28)/b13-8+
InChIKeyQFWUYPCIBPBNOA-MDWZMJQESA-N
XLogP3.70
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-3-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfonylbenzamide?
The IUPAC name of N-propan-2-yl-3-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfonylbenzamide (CID 70978341) is N-propan-2-yl-3-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfonylbenzamide.
What is the SMILES notation for N-propan-2-yl-3-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfonylbenzamide?
The canonical SMILES for N-propan-2-yl-3-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfonylbenzamide is CC(C)NC(=O)c1cccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)c1.
What is the InChIKey of N-propan-2-yl-3-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfonylbenzamide?
The InChIKey is QFWUYPCIBPBNOA-MDWZMJQESA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-17(2)26-24(29)19-6-3-7-22(15-19)32(30,31)21-11-9-20(10-12-21)27-23(28)13-8-18-5-4-14-25-16-18/h3-17H,1-2H3,(H,26,29)(H,27,28)/b13-8+.
What are the key properties of N-propan-2-yl-3-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfonylbenzamide?
N-propan-2-yl-3-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfonylbenzamide has a molecular weight of 449.53 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-3-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfonylbenzamide is sourced from PubChem (CID 70978341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).