N-(2-aminoethyl)-N-(5-isoquinolin-6-yl-3-pyridinyl)-4-phenylbenzenesulfonamide

C28H24N4O2S — CID 90974765

IUPACN-(2-aminoethyl)-N-(5-isoquinolin-6-yl-3-pyridinyl)-4-phenylbenzenesulfonamide
SMILESNCCN(c1cncc(-c2ccc3cnccc3c2)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H24N4O2S/c29-13-15-32(35(33,34)28-10-8-22(9-11-28)21-4-2-1-3-5-21)27-17-26(19-31-20-27)23-6-7-25-18-30-14-12-24(25)16-23/h1-12,14,16-20H,13,15,29H2
InChIKeyVVAJHJMXSPYOOP-UHFFFAOYSA-N
MW480.59 g/mol
LogP5.12
Rot. Bonds7

About N-(2-aminoethyl)-N-(5-isoquinolin-6-yl-3-pyridinyl)-4-phenylbenzenesulfonamide

N-(2-aminoethyl)-N-(5-isoquinolin-6-yl-3-pyridinyl)-4-phenylbenzenesulfonamide (PubChem CID 90974765) has the molecular formula C28H24N4O2S and a molecular weight of 480.59 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-(5-isoquinolin-6-yl-3-pyridinyl)-4-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-(5-isoquinolin-6-yl-3-pyridinyl)-4-phenylbenzenesulfonamide
PubChem CID90974765
Molecular FormulaC28H24N4O2S
Molecular Weight480.59 g/mol
Exact Mass480.16
IUPAC NameN-(2-aminoethyl)-N-(5-isoquinolin-6-yl-3-pyridinyl)-4-phenylbenzenesulfonamide
SMILESNCCN(c1cncc(-c2ccc3cnccc3c2)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H24N4O2S/c29-13-15-32(35(33,34)28-10-8-22(9-11-28)21-4-2-1-3-5-21)27-17-26(19-31-20-27)23-6-7-25-18-30-14-12-24(25)16-23/h1-12,14,16-20H,13,15,29H2
InChIKeyVVAJHJMXSPYOOP-UHFFFAOYSA-N
XLogP5.12
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-(5-isoquinolin-6-yl-3-pyridinyl)-4-phenylbenzenesulfonamide?
The IUPAC name of N-(2-aminoethyl)-N-(5-isoquinolin-6-yl-3-pyridinyl)-4-phenylbenzenesulfonamide (CID 90974765) is N-(2-aminoethyl)-N-(5-isoquinolin-6-yl-3-pyridinyl)-4-phenylbenzenesulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-N-(5-isoquinolin-6-yl-3-pyridinyl)-4-phenylbenzenesulfonamide?
The canonical SMILES for N-(2-aminoethyl)-N-(5-isoquinolin-6-yl-3-pyridinyl)-4-phenylbenzenesulfonamide is NCCN(c1cncc(-c2ccc3cnccc3c2)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-(2-aminoethyl)-N-(5-isoquinolin-6-yl-3-pyridinyl)-4-phenylbenzenesulfonamide?
The InChIKey is VVAJHJMXSPYOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2S/c29-13-15-32(35(33,34)28-10-8-22(9-11-28)21-4-2-1-3-5-21)27-17-26(19-31-20-27)23-6-7-25-18-30-14-12-24(25)16-23/h1-12,14,16-20H,13,15,29H2.
What are the key properties of N-(2-aminoethyl)-N-(5-isoquinolin-6-yl-3-pyridinyl)-4-phenylbenzenesulfonamide?
N-(2-aminoethyl)-N-(5-isoquinolin-6-yl-3-pyridinyl)-4-phenylbenzenesulfonamide has a molecular weight of 480.59 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-(5-isoquinolin-6-yl-3-pyridinyl)-4-phenylbenzenesulfonamide is sourced from PubChem (CID 90974765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).