N-(benzenesulfonyl)-N-[[(1S)-1-methyl-3-oxo-2-benzofuran-1-yl]methyl]benzenesulfonamide

C22H19NO6S2 — CID 132938846

IUPACN-(benzenesulfonyl)-N-[[(1S)-1-methyl-3-oxo-2-benzofuran-1-yl]methyl]benzenesulfonamide
SMILESC[C@]1(CN(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)OC(=O)c2ccccc21
InChIInChI=1S/C22H19NO6S2/c1-22(20-15-9-8-14-19(20)21(24)29-22)16-23(30(25,26)17-10-4-2-5-11-17)31(27,28)18-12-6-3-7-13-18/h2-15H,16H2,1H3/t22-/m1/s1
InChIKeyLGAKIJVRFVGKOQ-JOCHJYFZSA-N
MW457.53 g/mol
LogP3.15
Rot. Bonds6

About N-(benzenesulfonyl)-N-[[(1S)-1-methyl-3-oxo-2-benzofuran-1-yl]methyl]benzenesulfonamide

N-(benzenesulfonyl)-N-[[(1S)-1-methyl-3-oxo-2-benzofuran-1-yl]methyl]benzenesulfonamide (PubChem CID 132938846) has the molecular formula C22H19NO6S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N-[[(1S)-1-methyl-3-oxo-2-benzofuran-1-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-N-[[(1S)-1-methyl-3-oxo-2-benzofuran-1-yl]methyl]benzenesulfonamide
PubChem CID132938846
Molecular FormulaC22H19NO6S2
Molecular Weight457.53 g/mol
Exact Mass457.07
IUPAC NameN-(benzenesulfonyl)-N-[[(1S)-1-methyl-3-oxo-2-benzofuran-1-yl]methyl]benzenesulfonamide
SMILESC[C@]1(CN(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)OC(=O)c2ccccc21
InChIInChI=1S/C22H19NO6S2/c1-22(20-15-9-8-14-19(20)21(24)29-22)16-23(30(25,26)17-10-4-2-5-11-17)31(27,28)18-12-6-3-7-13-18/h2-15H,16H2,1H3/t22-/m1/s1
InChIKeyLGAKIJVRFVGKOQ-JOCHJYFZSA-N
XLogP3.15
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-N-[[(1S)-1-methyl-3-oxo-2-benzofuran-1-yl]methyl]benzenesulfonamide?
The IUPAC name of N-(benzenesulfonyl)-N-[[(1S)-1-methyl-3-oxo-2-benzofuran-1-yl]methyl]benzenesulfonamide (CID 132938846) is N-(benzenesulfonyl)-N-[[(1S)-1-methyl-3-oxo-2-benzofuran-1-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-(benzenesulfonyl)-N-[[(1S)-1-methyl-3-oxo-2-benzofuran-1-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-(benzenesulfonyl)-N-[[(1S)-1-methyl-3-oxo-2-benzofuran-1-yl]methyl]benzenesulfonamide is C[C@]1(CN(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)OC(=O)c2ccccc21.
What is the InChIKey of N-(benzenesulfonyl)-N-[[(1S)-1-methyl-3-oxo-2-benzofuran-1-yl]methyl]benzenesulfonamide?
The InChIKey is LGAKIJVRFVGKOQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H19NO6S2/c1-22(20-15-9-8-14-19(20)21(24)29-22)16-23(30(25,26)17-10-4-2-5-11-17)31(27,28)18-12-6-3-7-13-18/h2-15H,16H2,1H3/t22-/m1/s1.
What are the key properties of N-(benzenesulfonyl)-N-[[(1S)-1-methyl-3-oxo-2-benzofuran-1-yl]methyl]benzenesulfonamide?
N-(benzenesulfonyl)-N-[[(1S)-1-methyl-3-oxo-2-benzofuran-1-yl]methyl]benzenesulfonamide has a molecular weight of 457.53 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-N-[[(1S)-1-methyl-3-oxo-2-benzofuran-1-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 132938846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).