6-chloro-N-[2-[[2-[(5-chloro-4-ethylcyclohepta-1,4,6-triene-1-carbonyl)amino]phenyl]disulfanyl]phenyl]pyridine-3-carboxamide

C28H23Cl2N3O2S2 — CID 145088926

IUPAC6-chloro-N-[2-[[2-[(5-chloro-4-ethylcyclohepta-1,4,6-triene-1-carbonyl)amino]phenyl]disulfanyl]phenyl]pyridine-3-carboxamide
SMILESCCC1=C(Cl)C=CC(C(=O)Nc2ccccc2SSc2ccccc2NC(=O)c2ccc(Cl)nc2)=CC1
InChIInChI=1S/C28H23Cl2N3O2S2/c1-2-18-11-12-19(13-15-21(18)29)27(34)32-22-7-3-5-9-24(22)36-37-25-10-6-4-8-23(25)33-28(35)20-14-16-26(30)31-17-20/h3-10,12-17H,2,11H2,1H3,(H,32,34)(H,33,35)
InChIKeyCUXKQGZLMVNGSM-UHFFFAOYSA-N
MW568.55 g/mol
LogP8.51
Rot. Bonds8

About 6-chloro-N-[2-[[2-[(5-chloro-4-ethylcyclohepta-1,4,6-triene-1-carbonyl)amino]phenyl]disulfanyl]phenyl]pyridine-3-carboxamide

6-chloro-N-[2-[[2-[(5-chloro-4-ethylcyclohepta-1,4,6-triene-1-carbonyl)amino]phenyl]disulfanyl]phenyl]pyridine-3-carboxamide (PubChem CID 145088926) has the molecular formula C28H23Cl2N3O2S2 and a molecular weight of 568.55 g/mol. Its IUPAC name is 6-chloro-N-[2-[[2-[(5-chloro-4-ethylcyclohepta-1,4,6-triene-1-carbonyl)amino]phenyl]disulfanyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-[[2-[(5-chloro-4-ethylcyclohepta-1,4,6-triene-1-carbonyl)amino]phenyl]disulfanyl]phenyl]pyridine-3-carboxamide
PubChem CID145088926
Molecular FormulaC28H23Cl2N3O2S2
Molecular Weight568.55 g/mol
Exact Mass567.06
IUPAC Name6-chloro-N-[2-[[2-[(5-chloro-4-ethylcyclohepta-1,4,6-triene-1-carbonyl)amino]phenyl]disulfanyl]phenyl]pyridine-3-carboxamide
SMILESCCC1=C(Cl)C=CC(C(=O)Nc2ccccc2SSc2ccccc2NC(=O)c2ccc(Cl)nc2)=CC1
InChIInChI=1S/C28H23Cl2N3O2S2/c1-2-18-11-12-19(13-15-21(18)29)27(34)32-22-7-3-5-9-24(22)36-37-25-10-6-4-8-23(25)33-28(35)20-14-16-26(30)31-17-20/h3-10,12-17H,2,11H2,1H3,(H,32,34)(H,33,35)
InChIKeyCUXKQGZLMVNGSM-UHFFFAOYSA-N
XLogP8.51
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.55
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl] 2-methylpropanethioate
CID 145088928
6-chloro-N-(2-methylphenyl)pyridine-3-carboxamide
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6-chloro-N-[2-(hydroxymethyl)phenyl]pyridine-3-carboxamide
CID 60655184
6-chloro-N-[2-(4-ethoxyphenoxy)phenyl]pyridine-3-carboxamide
CID 26243696
methyl 2-[(6-chloropyridine-3-carbonyl)amino]benzoate
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N-[2-[1-(ethylamino)ethyl]phenyl]-6-methylpyridine-3-carboxamide
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N-(4-butan-2-ylphenyl)-6-chloropyridine-3-carboxamide
CID 4555488
6-chloro-N-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxamide
CID 41369460
[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate
CID 51549148
6-chloro-N-ethylpyridine-3-carboxamide
CID 819370
N-(2-ethylphenyl)-6-(methylamino)pyridine-3-carboxamide
CID 62167285
6-chloro-N-[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 36661694

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-[[2-[(5-chloro-4-ethylcyclohepta-1,4,6-triene-1-carbonyl)amino]phenyl]disulfanyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[2-[[2-[(5-chloro-4-ethylcyclohepta-1,4,6-triene-1-carbonyl)amino]phenyl]disulfanyl]phenyl]pyridine-3-carboxamide (CID 145088926) is 6-chloro-N-[2-[[2-[(5-chloro-4-ethylcyclohepta-1,4,6-triene-1-carbonyl)amino]phenyl]disulfanyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-[[2-[(5-chloro-4-ethylcyclohepta-1,4,6-triene-1-carbonyl)amino]phenyl]disulfanyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[2-[[2-[(5-chloro-4-ethylcyclohepta-1,4,6-triene-1-carbonyl)amino]phenyl]disulfanyl]phenyl]pyridine-3-carboxamide is CCC1=C(Cl)C=CC(C(=O)Nc2ccccc2SSc2ccccc2NC(=O)c2ccc(Cl)nc2)=CC1.
What is the InChIKey of 6-chloro-N-[2-[[2-[(5-chloro-4-ethylcyclohepta-1,4,6-triene-1-carbonyl)amino]phenyl]disulfanyl]phenyl]pyridine-3-carboxamide?
The InChIKey is CUXKQGZLMVNGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2N3O2S2/c1-2-18-11-12-19(13-15-21(18)29)27(34)32-22-7-3-5-9-24(22)36-37-25-10-6-4-8-23(25)33-28(35)20-14-16-26(30)31-17-20/h3-10,12-17H,2,11H2,1H3,(H,32,34)(H,33,35).
What are the key properties of 6-chloro-N-[2-[[2-[(5-chloro-4-ethylcyclohepta-1,4,6-triene-1-carbonyl)amino]phenyl]disulfanyl]phenyl]pyridine-3-carboxamide?
6-chloro-N-[2-[[2-[(5-chloro-4-ethylcyclohepta-1,4,6-triene-1-carbonyl)amino]phenyl]disulfanyl]phenyl]pyridine-3-carboxamide has a molecular weight of 568.55 g/mol, XLogP of 8.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-[[2-[(5-chloro-4-ethylcyclohepta-1,4,6-triene-1-carbonyl)amino]phenyl]disulfanyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 145088926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).