N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-2-pyridinyl]isoquinoline-5-sulfonamide

C23H19ClN4O2S — CID 15678679

IUPACN-[3-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-2-pyridinyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(Nc1ncccc1NC/C=C/c1ccc(Cl)cc1)c1cccc2cnccc12
InChIInChI=1S/C23H19ClN4O2S/c24-19-10-8-17(9-11-19)4-2-13-26-21-6-3-14-27-23(21)28-31(29,30)22-7-1-5-18-16-25-15-12-20(18)22/h1-12,14-16,26H,13H2,(H,27,28)/b4-2+
InChIKeyMOLKAARHDUBGBK-DUXPYHPUSA-N
MW450.95 g/mol
LogP5.21
Rot. Bonds7

About N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-2-pyridinyl]isoquinoline-5-sulfonamide

N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-2-pyridinyl]isoquinoline-5-sulfonamide (PubChem CID 15678679) has the molecular formula C23H19ClN4O2S and a molecular weight of 450.95 g/mol. Its IUPAC name is N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-2-pyridinyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[3-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-2-pyridinyl]isoquinoline-5-sulfonamide
PubChem CID15678679
Molecular FormulaC23H19ClN4O2S
Molecular Weight450.95 g/mol
Exact Mass450.09
IUPAC NameN-[3-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-2-pyridinyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(Nc1ncccc1NC/C=C/c1ccc(Cl)cc1)c1cccc2cnccc12
InChIInChI=1S/C23H19ClN4O2S/c24-19-10-8-17(9-11-19)4-2-13-26-21-6-3-14-27-23(21)28-31(29,30)22-7-1-5-18-16-25-15-12-20(18)22/h1-12,14-16,26H,13H2,(H,27,28)/b4-2+
InChIKeyMOLKAARHDUBGBK-DUXPYHPUSA-N
XLogP5.21
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.95
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-2-pyridinyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-2-pyridinyl]isoquinoline-5-sulfonamide (CID 15678679) is N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-2-pyridinyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-2-pyridinyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-2-pyridinyl]isoquinoline-5-sulfonamide is O=S(=O)(Nc1ncccc1NC/C=C/c1ccc(Cl)cc1)c1cccc2cnccc12.
What is the InChIKey of N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-2-pyridinyl]isoquinoline-5-sulfonamide?
The InChIKey is MOLKAARHDUBGBK-DUXPYHPUSA-N. The full InChI is InChI=1S/C23H19ClN4O2S/c24-19-10-8-17(9-11-19)4-2-13-26-21-6-3-14-27-23(21)28-31(29,30)22-7-1-5-18-16-25-15-12-20(18)22/h1-12,14-16,26H,13H2,(H,27,28)/b4-2+.
What are the key properties of N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-2-pyridinyl]isoquinoline-5-sulfonamide?
N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-2-pyridinyl]isoquinoline-5-sulfonamide has a molecular weight of 450.95 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-2-pyridinyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 15678679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).