N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide

C19H20F2N2O5S2 — CID 46513548

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C19H20F2N2O5S2/c1-12-3-6-14(7-4-12)30(25,26)23-15(9-10-29-2)18(24)22-13-5-8-16-17(11-13)28-19(20,21)27-16/h3-8,11,15,23H,9-10H2,1-2H3,(H,22,24)
InChIKeyNHPGPTVRFGJOLC-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.36
Rot. Bonds8

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide (PubChem CID 46513548) has the molecular formula C19H20F2N2O5S2 and a molecular weight of 458.51 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
PubChem CID46513548
Molecular FormulaC19H20F2N2O5S2
Molecular Weight458.51 g/mol
Exact Mass458.08
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C19H20F2N2O5S2/c1-12-3-6-14(7-4-12)30(25,26)23-15(9-10-29-2)18(24)22-13-5-8-16-17(11-13)28-19(20,21)27-16/h3-8,11,15,23H,9-10H2,1-2H3,(H,22,24)
InChIKeyNHPGPTVRFGJOLC-UHFFFAOYSA-N
XLogP3.36
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-tert-butylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 46651070
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55945310
(2S)-2-(benzenesulfonamido)-N-(3-fluorophenyl)-4-methylsulfanylbutanamide
CID 9412291
(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide
CID 41103941
N-[4-(4-chloroanilino)-4-oxobutyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55863608
N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 55455213
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfonylpropanamide
CID 51080513
N-[1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 46651971
2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-[3-(oxolan-2-ylmethoxy)phenyl]butanamide
CID 43057833
propan-2-yl 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3569774
(2S)-2-(benzenesulfonamido)-N-(4-ethylphenyl)-4-methylsulfanylbutanamide
CID 9212809
N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]phenyl]acetamide
CID 8841631

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide (CID 46513548) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide is CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The InChIKey is NHPGPTVRFGJOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O5S2/c1-12-3-6-14(7-4-12)30(25,26)23-15(9-10-29-2)18(24)22-13-5-8-16-17(11-13)28-19(20,21)27-16/h3-8,11,15,23H,9-10H2,1-2H3,(H,22,24).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide has a molecular weight of 458.51 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide is sourced from PubChem (CID 46513548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).