N-[2-(3-chloro-N-methylsulfonylanilino)ethyl]-3,4-difluorobenzamide

C16H15ClF2N2O3S — CID 113069894

IUPACN-[2-(3-chloro-N-methylsulfonylanilino)ethyl]-3,4-difluorobenzamide
SMILESCS(=O)(=O)N(CCNC(=O)c1ccc(F)c(F)c1)c1cccc(Cl)c1
InChIInChI=1S/C16H15ClF2N2O3S/c1-25(23,24)21(13-4-2-3-12(17)10-13)8-7-20-16(22)11-5-6-14(18)15(19)9-11/h2-6,9-10H,7-8H2,1H3,(H,20,22)
InChIKeyBNANDXFHOQGOSK-UHFFFAOYSA-N
MW388.82 g/mol
LogP2.81
Rot. Bonds6

About N-[2-(3-chloro-N-methylsulfonylanilino)ethyl]-3,4-difluorobenzamide

N-[2-(3-chloro-N-methylsulfonylanilino)ethyl]-3,4-difluorobenzamide (PubChem CID 113069894) has the molecular formula C16H15ClF2N2O3S and a molecular weight of 388.82 g/mol. Its IUPAC name is N-[2-(3-chloro-N-methylsulfonylanilino)ethyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[2-(3-chloro-N-methylsulfonylanilino)ethyl]-3,4-difluorobenzamide
PubChem CID113069894
Molecular FormulaC16H15ClF2N2O3S
Molecular Weight388.82 g/mol
Exact Mass388.05
IUPAC NameN-[2-(3-chloro-N-methylsulfonylanilino)ethyl]-3,4-difluorobenzamide
SMILESCS(=O)(=O)N(CCNC(=O)c1ccc(F)c(F)c1)c1cccc(Cl)c1
InChIInChI=1S/C16H15ClF2N2O3S/c1-25(23,24)21(13-4-2-3-12(17)10-13)8-7-20-16(22)11-5-6-14(18)15(19)9-11/h2-6,9-10H,7-8H2,1H3,(H,20,22)
InChIKeyBNANDXFHOQGOSK-UHFFFAOYSA-N
XLogP2.81
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.82
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3-chloro-N-methylsulfonylanilino)ethyl]-4-methylbenzamide
CID 113069873
3-chloro-N-[2-(4-chloro-N-methylsulfonylanilino)ethyl]benzamide
CID 113069948
4-tert-butyl-N-[2-(3-fluoro-N-methylsulfonylanilino)ethyl]benzamide
CID 113071489
N-[2-[butyl(methylsulfonyl)amino]ethyl]-3,4-difluorobenzamide
CID 113065382
N-[2-(3-fluoro-N-methylsulfonylanilino)ethyl]-3,4-dimethoxybenzamide
CID 113071490
1-[2-(3-chloro-N-methylsulfonylanilino)ethyl]-3-phenylurea
CID 113069900
N-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)ethyl]-3,4-dimethylbenzamide
CID 113070047
3,4-difluoro-N-[2-[(5-methyl-1,2-oxazol-3-yl)-methylsulfonylamino]ethyl]benzamide
CID 113072565
4-chloro-N-[2-(2,6-dimethyl-N-methylsulfonylanilino)ethyl]benzamide
CID 113069060
4-methoxy-N-[2-(3-methoxy-N-methylsulfonylanilino)ethyl]benzamide
CID 113070434
3-chloro-N-[2-[2-(2-fluorophenyl)ethyl-methylsulfonylamino]ethyl]benzamide
CID 113067577
3-chloro-N-[2-(2,4-dimethyl-N-methylsulfonylanilino)ethyl]benzamide
CID 113068799

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-N-methylsulfonylanilino)ethyl]-3,4-difluorobenzamide?
The IUPAC name of N-[2-(3-chloro-N-methylsulfonylanilino)ethyl]-3,4-difluorobenzamide (CID 113069894) is N-[2-(3-chloro-N-methylsulfonylanilino)ethyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[2-(3-chloro-N-methylsulfonylanilino)ethyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[2-(3-chloro-N-methylsulfonylanilino)ethyl]-3,4-difluorobenzamide is CS(=O)(=O)N(CCNC(=O)c1ccc(F)c(F)c1)c1cccc(Cl)c1.
What is the InChIKey of N-[2-(3-chloro-N-methylsulfonylanilino)ethyl]-3,4-difluorobenzamide?
The InChIKey is BNANDXFHOQGOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2N2O3S/c1-25(23,24)21(13-4-2-3-12(17)10-13)8-7-20-16(22)11-5-6-14(18)15(19)9-11/h2-6,9-10H,7-8H2,1H3,(H,20,22).
What are the key properties of N-[2-(3-chloro-N-methylsulfonylanilino)ethyl]-3,4-difluorobenzamide?
N-[2-(3-chloro-N-methylsulfonylanilino)ethyl]-3,4-difluorobenzamide has a molecular weight of 388.82 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-N-methylsulfonylanilino)ethyl]-3,4-difluorobenzamide is sourced from PubChem (CID 113069894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).