N-[2-chloro-5-[4-[[(1R)-1-phenylethyl]amino]cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide

C27H22ClN5O2S — CID 164611212

IUPACN-[2-chloro-5-[4-[[(1R)-1-phenylethyl]amino]cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESC[C@@H](Nc1cnnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4)c3)cc12)c1ccccc1
InChIInChI=1S/C27H22ClN5O2S/c1-18(19-8-4-2-5-9-19)31-26-17-30-32-24-13-12-20(14-23(24)26)21-15-25(27(28)29-16-21)33-36(34,35)22-10-6-3-7-11-22/h2-18,33H,1H3,(H,31,32)/t18-/m1/s1
InChIKeyAQMFTBZXRYQWMV-GOSISDBHSA-N
MW516.03 g/mol
LogP6.32
Rot. Bonds7

About N-[2-chloro-5-[4-[[(1R)-1-phenylethyl]amino]cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide

N-[2-chloro-5-[4-[[(1R)-1-phenylethyl]amino]cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 164611212) has the molecular formula C27H22ClN5O2S and a molecular weight of 516.03 g/mol. Its IUPAC name is N-[2-chloro-5-[4-[[(1R)-1-phenylethyl]amino]cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[4-[[(1R)-1-phenylethyl]amino]cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID164611212
Molecular FormulaC27H22ClN5O2S
Molecular Weight516.03 g/mol
Exact Mass515.12
IUPAC NameN-[2-chloro-5-[4-[[(1R)-1-phenylethyl]amino]cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESC[C@@H](Nc1cnnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4)c3)cc12)c1ccccc1
InChIInChI=1S/C27H22ClN5O2S/c1-18(19-8-4-2-5-9-19)31-26-17-30-32-24-13-12-20(14-23(24)26)21-15-25(27(28)29-16-21)33-36(34,35)22-10-6-3-7-11-22/h2-18,33H,1H3,(H,31,32)/t18-/m1/s1
InChIKeyAQMFTBZXRYQWMV-GOSISDBHSA-N
XLogP6.32
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.03
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[4-[[(1R)-1-phenylethyl]amino]cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[4-[[(1R)-1-phenylethyl]amino]cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 164611212) is N-[2-chloro-5-[4-[[(1R)-1-phenylethyl]amino]cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[4-[[(1R)-1-phenylethyl]amino]cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[4-[[(1R)-1-phenylethyl]amino]cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide is C[C@@H](Nc1cnnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4)c3)cc12)c1ccccc1.
What is the InChIKey of N-[2-chloro-5-[4-[[(1R)-1-phenylethyl]amino]cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is AQMFTBZXRYQWMV-GOSISDBHSA-N. The full InChI is InChI=1S/C27H22ClN5O2S/c1-18(19-8-4-2-5-9-19)31-26-17-30-32-24-13-12-20(14-23(24)26)21-15-25(27(28)29-16-21)33-36(34,35)22-10-6-3-7-11-22/h2-18,33H,1H3,(H,31,32)/t18-/m1/s1.
What are the key properties of N-[2-chloro-5-[4-[[(1R)-1-phenylethyl]amino]cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide?
N-[2-chloro-5-[4-[[(1R)-1-phenylethyl]amino]cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 516.03 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[4-[[(1R)-1-phenylethyl]amino]cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 164611212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).