N-(1,3-benzodioxol-5-yl)-3-(3,4-difluoro-N-methylsulfonylanilino)propanamide

C17H16F2N2O5S — CID 113147284

IUPACN-(1,3-benzodioxol-5-yl)-3-(3,4-difluoro-N-methylsulfonylanilino)propanamide
SMILESCS(=O)(=O)N(CCC(=O)Nc1ccc2c(c1)OCO2)c1ccc(F)c(F)c1
InChIInChI=1S/C17H16F2N2O5S/c1-27(23,24)21(12-3-4-13(18)14(19)9-12)7-6-17(22)20-11-2-5-15-16(8-11)26-10-25-15/h2-5,8-9H,6-7,10H2,1H3,(H,20,22)
InChIKeySXMDMPVXCRQKQB-UHFFFAOYSA-N
MW398.39 g/mol
LogP2.49
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-3-(3,4-difluoro-N-methylsulfonylanilino)propanamide

N-(1,3-benzodioxol-5-yl)-3-(3,4-difluoro-N-methylsulfonylanilino)propanamide (PubChem CID 113147284) has the molecular formula C17H16F2N2O5S and a molecular weight of 398.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(3,4-difluoro-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(3,4-difluoro-N-methylsulfonylanilino)propanamide
PubChem CID113147284
Molecular FormulaC17H16F2N2O5S
Molecular Weight398.39 g/mol
Exact Mass398.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(3,4-difluoro-N-methylsulfonylanilino)propanamide
SMILESCS(=O)(=O)N(CCC(=O)Nc1ccc2c(c1)OCO2)c1ccc(F)c(F)c1
InChIInChI=1S/C17H16F2N2O5S/c1-27(23,24)21(12-3-4-13(18)14(19)9-12)7-6-17(22)20-11-2-5-15-16(8-11)26-10-25-15/h2-5,8-9H,6-7,10H2,1H3,(H,20,22)
InChIKeySXMDMPVXCRQKQB-UHFFFAOYSA-N
XLogP2.49
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-(N-methylsulfonylanilino)propanamide
CID 113141566
N-(1,3-benzodioxol-5-yl)-3-(3-methyl-N-methylsulfonylanilino)propanamide
CID 113141853
N-(3-acetylphenyl)-3-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 113147280
N-(1,3-benzodioxol-5-yl)-2-(4-chloro-N-methylsulfonylanilino)acetamide
CID 1148607
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-chlorophenyl)acetamide
CID 6488401
N-(3,4-difluorophenyl)-3-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 113144923
N-(1,3-benzodioxol-5-yl)-3-[2-(dimethylamino)ethyl-methylsulfonylamino]propanamide
CID 113138212
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-propan-2-ylphenyl)butanamide
CID 53282333
N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 1001054
N-(1,3-benzodioxol-5-yl)-2-(2,6-difluoro-N-methylsulfonylanilino)acetamide
CID 113157671
3-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(2,5-dimethylphenyl)propanamide
CID 113146149
N-(1,3-benzodioxol-5-yl)-2-(4-chloro-2-fluoro-N-methylsulfonylanilino)acetamide
CID 17433498

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(3,4-difluoro-N-methylsulfonylanilino)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(3,4-difluoro-N-methylsulfonylanilino)propanamide (CID 113147284) is N-(1,3-benzodioxol-5-yl)-3-(3,4-difluoro-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(3,4-difluoro-N-methylsulfonylanilino)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(3,4-difluoro-N-methylsulfonylanilino)propanamide is CS(=O)(=O)N(CCC(=O)Nc1ccc2c(c1)OCO2)c1ccc(F)c(F)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(3,4-difluoro-N-methylsulfonylanilino)propanamide?
The InChIKey is SXMDMPVXCRQKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O5S/c1-27(23,24)21(12-3-4-13(18)14(19)9-12)7-6-17(22)20-11-2-5-15-16(8-11)26-10-25-15/h2-5,8-9H,6-7,10H2,1H3,(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(3,4-difluoro-N-methylsulfonylanilino)propanamide?
N-(1,3-benzodioxol-5-yl)-3-(3,4-difluoro-N-methylsulfonylanilino)propanamide has a molecular weight of 398.39 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-(3,4-difluoro-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 113147284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).