N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide

C16H13Cl2F2N3O2S — CID 78868278

IUPACN-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide
SMILESO=C(NCCNC(=O)c1cccnc1SC(F)F)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H13Cl2F2N3O2S/c17-11-4-3-9(8-12(11)18)13(24)21-6-7-22-14(25)10-2-1-5-23-15(10)26-16(19)20/h1-5,8,16H,6-7H2,(H,21,24)(H,22,25)
InChIKeyYTBVURNLLJQFJT-UHFFFAOYSA-N
MW420.27 g/mol
LogP3.86
Rot. Bonds7

About N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide

N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide (PubChem CID 78868278) has the molecular formula C16H13Cl2F2N3O2S and a molecular weight of 420.27 g/mol. Its IUPAC name is N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide
PubChem CID78868278
Molecular FormulaC16H13Cl2F2N3O2S
Molecular Weight420.27 g/mol
Exact Mass419.01
IUPAC NameN-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide
SMILESO=C(NCCNC(=O)c1cccnc1SC(F)F)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H13Cl2F2N3O2S/c17-11-4-3-9(8-12(11)18)13(24)21-6-7-22-14(25)10-2-1-5-23-15(10)26-16(19)20/h1-5,8,16H,6-7H2,(H,21,24)(H,22,25)
InChIKeyYTBVURNLLJQFJT-UHFFFAOYSA-N
XLogP3.86
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.27
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(difluoromethylsulfanyl)-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
CID 78806718
2-(difluoromethylsulfanyl)-N-(2-phenylsulfanylethyl)pyridine-3-carboxamide
CID 78810821
N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide
CID 55976011
2-(difluoromethylsulfanyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carboxamide
CID 86929035
(3,4-dichlorophenyl)-[1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl]methanone
CID 55956000
3,4-dichloro-N-[2-[(3-fluorobenzoyl)amino]ethyl]benzamide
CID 34819338
2-(difluoromethylsulfanyl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]pyridine-3-carboxamide
CID 18113801
N-(4-chloro-2-fluorophenyl)-2-(difluoromethylsulfanyl)pyridine-3-carboxamide
CID 78804077
2-(difluoromethylsulfanyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 24553021
2-(difluoromethylsulfanyl)-N-[(1-hydroxycycloheptyl)methyl]pyridine-3-carboxamide
CID 111428733
2-(difluoromethylsulfanyl)-N-[(2-methoxy-4-pyridinyl)methyl]pyridine-3-carboxamide
CID 18167359
2-chloro-N-[2-[(4-chlorobenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 34990121

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide?
The IUPAC name of N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide (CID 78868278) is N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide?
The canonical SMILES for N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide is O=C(NCCNC(=O)c1cccnc1SC(F)F)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide?
The InChIKey is YTBVURNLLJQFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F2N3O2S/c17-11-4-3-9(8-12(11)18)13(24)21-6-7-22-14(25)10-2-1-5-23-15(10)26-16(19)20/h1-5,8,16H,6-7H2,(H,21,24)(H,22,25).
What are the key properties of N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide?
N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide has a molecular weight of 420.27 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide is sourced from PubChem (CID 78868278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).