4-chloro-N-(3,4-difluorophenyl)-3-(methylaminomethylsulfanyl)benzamide

C15H13ClF2N2OS — CID 167246710

IUPAC4-chloro-N-(3,4-difluorophenyl)-3-(methylaminomethylsulfanyl)benzamide
SMILESCNCSc1cc(C(=O)Nc2ccc(F)c(F)c2)ccc1Cl
InChIInChI=1S/C15H13ClF2N2OS/c1-19-8-22-14-6-9(2-4-11(14)16)15(21)20-10-3-5-12(17)13(18)7-10/h2-7,19H,8H2,1H3,(H,20,21)
InChIKeyHJCHOSVCEWAFIC-UHFFFAOYSA-N
MW342.80 g/mol
LogP4.14
Rot. Bonds5

About 4-chloro-N-(3,4-difluorophenyl)-3-(methylaminomethylsulfanyl)benzamide

4-chloro-N-(3,4-difluorophenyl)-3-(methylaminomethylsulfanyl)benzamide (PubChem CID 167246710) has the molecular formula C15H13ClF2N2OS and a molecular weight of 342.80 g/mol. Its IUPAC name is 4-chloro-N-(3,4-difluorophenyl)-3-(methylaminomethylsulfanyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(3,4-difluorophenyl)-3-(methylaminomethylsulfanyl)benzamide
PubChem CID167246710
Molecular FormulaC15H13ClF2N2OS
Molecular Weight342.80 g/mol
Exact Mass342.04
IUPAC Name4-chloro-N-(3,4-difluorophenyl)-3-(methylaminomethylsulfanyl)benzamide
SMILESCNCSc1cc(C(=O)Nc2ccc(F)c(F)c2)ccc1Cl
InChIInChI=1S/C15H13ClF2N2OS/c1-19-8-22-14-6-9(2-4-11(14)16)15(21)20-10-3-5-12(17)13(18)7-10/h2-7,19H,8H2,1H3,(H,20,21)
InChIKeyHJCHOSVCEWAFIC-UHFFFAOYSA-N
XLogP4.14
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397494
4-chloro-N-(3,4-difluorophenyl)-3-hydroxysulfanylbenzamide;ethanol;methanamine;2-methylhexane
CID 145366832
2-chloro-5-[(3,4-difluorobenzoyl)amino]benzoic acid
CID 60748188
3-benzylsulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
CID 145366762
4-chloro-3-[2-(3-hydroxypropyl)-4-methyl-5-(methylamino)pentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 145366699
4-chloro-N-(3,4-difluorophenyl)-3-(3-hydroxy-3-prop-2-enylcyclobutyl)sulfanylbenzamide
CID 142538086
4-chloro-3-hexan-3-ylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167246696
N-(4-acetamido-3-chlorophenyl)-3,4-difluorobenzamide
CID 41305249
2-(5-amino-2-chlorophenyl)sulfanyl-N-(3,4-difluorophenyl)acetamide
CID 79128069
4-chloro-3-(5-methylhexan-3-ylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide
CID 130424951
3-chloro-4-fluoro-N-(4-propan-2-ylphenyl)benzamide
CID 121261386
N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3,4-difluorobenzamide
CID 87026429

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,4-difluorophenyl)-3-(methylaminomethylsulfanyl)benzamide?
The IUPAC name of 4-chloro-N-(3,4-difluorophenyl)-3-(methylaminomethylsulfanyl)benzamide (CID 167246710) is 4-chloro-N-(3,4-difluorophenyl)-3-(methylaminomethylsulfanyl)benzamide.
What is the SMILES notation for 4-chloro-N-(3,4-difluorophenyl)-3-(methylaminomethylsulfanyl)benzamide?
The canonical SMILES for 4-chloro-N-(3,4-difluorophenyl)-3-(methylaminomethylsulfanyl)benzamide is CNCSc1cc(C(=O)Nc2ccc(F)c(F)c2)ccc1Cl.
What is the InChIKey of 4-chloro-N-(3,4-difluorophenyl)-3-(methylaminomethylsulfanyl)benzamide?
The InChIKey is HJCHOSVCEWAFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N2OS/c1-19-8-22-14-6-9(2-4-11(14)16)15(21)20-10-3-5-12(17)13(18)7-10/h2-7,19H,8H2,1H3,(H,20,21).
What are the key properties of 4-chloro-N-(3,4-difluorophenyl)-3-(methylaminomethylsulfanyl)benzamide?
4-chloro-N-(3,4-difluorophenyl)-3-(methylaminomethylsulfanyl)benzamide has a molecular weight of 342.80 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3,4-difluorophenyl)-3-(methylaminomethylsulfanyl)benzamide is sourced from PubChem (CID 167246710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).