2,4-difluoro-N-(1-methoxy-2-methylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide

C13H20F2N2O3S — CID 106080571

IUPAC2,4-difluoro-N-(1-methoxy-2-methylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1c(F)ccc(S(=O)(=O)NC(C)(C)COC)c1F
InChIInChI=1S/C13H20F2N2O3S/c1-13(2,8-20-4)17-21(18,19)11-6-5-10(14)9(7-16-3)12(11)15/h5-6,16-17H,7-8H2,1-4H3
InChIKeyYRVXGUPQLJBCMJ-UHFFFAOYSA-N
MW322.38 g/mol
LogP1.39
Rot. Bonds7

About 2,4-difluoro-N-(1-methoxy-2-methylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide

2,4-difluoro-N-(1-methoxy-2-methylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide (PubChem CID 106080571) has the molecular formula C13H20F2N2O3S and a molecular weight of 322.38 g/mol. Its IUPAC name is 2,4-difluoro-N-(1-methoxy-2-methylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-(1-methoxy-2-methylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide
PubChem CID106080571
Molecular FormulaC13H20F2N2O3S
Molecular Weight322.38 g/mol
Exact Mass322.12
IUPAC Name2,4-difluoro-N-(1-methoxy-2-methylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1c(F)ccc(S(=O)(=O)NC(C)(C)COC)c1F
InChIInChI=1S/C13H20F2N2O3S/c1-13(2,8-20-4)17-21(18,19)11-6-5-10(14)9(7-16-3)12(11)15/h5-6,16-17H,7-8H2,1-4H3
InChIKeyYRVXGUPQLJBCMJ-UHFFFAOYSA-N
XLogP1.39
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2,4-difluoro-N-(1-methoxy-2-methylpropan-2-yl)benzenesulfonamide
CID 107343827
4-(ethylaminomethyl)-2-fluoro-N-(1-methoxy-2-methylpropan-2-yl)benzenesulfonamide
CID 106080734
4-fluoro-N-(1-methoxy-2-methylpropan-2-yl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106080738
2,4-difluoro-3-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077459
N-(1-methoxy-2-methylpropan-2-yl)benzenesulfonamide
CID 786529
2,4-difluoro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 106066209
3-amino-2,4-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 107343168
2,4-difluoro-N-(1H-imidazol-2-ylmethyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106069224
2,4-difluoro-3-(methylaminomethyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106410999
3-chloro-N-(1-methoxy-2-methylpropan-2-yl)-4-(methylaminomethyl)benzenesulfonamide
CID 106080650
N-(1-methoxy-2-methylpropan-2-yl)-4-methylbenzenesulfonamide
CID 869818
2,4-difluoro-N-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988559

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-(1-methoxy-2-methylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-(1-methoxy-2-methylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide (CID 106080571) is 2,4-difluoro-N-(1-methoxy-2-methylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-(1-methoxy-2-methylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-(1-methoxy-2-methylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide is CNCc1c(F)ccc(S(=O)(=O)NC(C)(C)COC)c1F.
What is the InChIKey of 2,4-difluoro-N-(1-methoxy-2-methylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide?
The InChIKey is YRVXGUPQLJBCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O3S/c1-13(2,8-20-4)17-21(18,19)11-6-5-10(14)9(7-16-3)12(11)15/h5-6,16-17H,7-8H2,1-4H3.
What are the key properties of 2,4-difluoro-N-(1-methoxy-2-methylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide?
2,4-difluoro-N-(1-methoxy-2-methylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide has a molecular weight of 322.38 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-(1-methoxy-2-methylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106080571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).