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

C27H21NO6S2 — CID 155935374

IUPACN-(benzenesulfonyl)-N-[[(1S)-3-oxo-1-phenyl-2-benzofuran-1-yl]methyl]benzenesulfonamide
SMILESO=C1O[C@@](CN(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)(c2ccccc2)c2ccccc21
InChIInChI=1S/C27H21NO6S2/c29-26-24-18-10-11-19-25(24)27(34-26,21-12-4-1-5-13-21)20-28(35(30,31)22-14-6-2-7-15-22)36(32,33)23-16-8-3-9-17-23/h1-19H,20H2/t27-/m0/s1
InChIKeyVXDAOFJWYOQOAW-MHZLTWQESA-N
MW519.60 g/mol
LogP4.18
Rot. Bonds7

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

N-(benzenesulfonyl)-N-[[(1S)-3-oxo-1-phenyl-2-benzofuran-1-yl]methyl]benzenesulfonamide (PubChem CID 155935374) has the molecular formula C27H21NO6S2 and a molecular weight of 519.60 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N-[[(1S)-3-oxo-1-phenyl-2-benzofuran-1-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-N-[[(1S)-3-oxo-1-phenyl-2-benzofuran-1-yl]methyl]benzenesulfonamide
PubChem CID155935374
Molecular FormulaC27H21NO6S2
Molecular Weight519.60 g/mol
Exact Mass519.08
IUPAC NameN-(benzenesulfonyl)-N-[[(1S)-3-oxo-1-phenyl-2-benzofuran-1-yl]methyl]benzenesulfonamide
SMILESO=C1O[C@@](CN(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)(c2ccccc2)c2ccccc21
InChIInChI=1S/C27H21NO6S2/c29-26-24-18-10-11-19-25(24)27(34-26,21-12-4-1-5-13-21)20-28(35(30,31)22-14-6-2-7-15-22)36(32,33)23-16-8-3-9-17-23/h1-19H,20H2/t27-/m0/s1
InChIKeyVXDAOFJWYOQOAW-MHZLTWQESA-N
XLogP4.18
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-(2-aminoethyl)-3-phenyl-2-benzofuran-1-one
CID 24971517
3-(nitromethyl)-3-phenyl-2-benzofuran-1-one
CID 177465354
3-(4-methylphenyl)-3-(phenylselanylmethyl)-2-benzofuran-1-one
CID 132514689
3-hydroxy-3-phenyl-2-benzofuran-1-one
CID 12677389
(3S)-3-methoxy-3-phenyl-2-benzofuran-1-one
CID 1224663
3-[di(propan-2-yl)amino]-3-phenyl-2-benzofuran-1-one
CID 13221616
benzenesulfonic acid;3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one
CID 19733526
benzene;3,3-dimethyl-2-benzofuran-1-one;ethane;methoxymethane
CID 91422174
3-chloro-3-iodo-2-benzofuran-1-one
CID 121481458
3,3-bis[3-(methoxymethyl)phenyl]-2-benzofuran-1-one
CID 138632201
3,3-bis(4-phenoxyphenyl)-2-benzofuran-1-one
CID 10920180
prop-2-enyl 3-oxo-1-phenyl-2-benzofuran-1-carboxylate
CID 102266534

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-N-[[(1S)-3-oxo-1-phenyl-2-benzofuran-1-yl]methyl]benzenesulfonamide?
The IUPAC name of N-(benzenesulfonyl)-N-[[(1S)-3-oxo-1-phenyl-2-benzofuran-1-yl]methyl]benzenesulfonamide (CID 155935374) is N-(benzenesulfonyl)-N-[[(1S)-3-oxo-1-phenyl-2-benzofuran-1-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-(benzenesulfonyl)-N-[[(1S)-3-oxo-1-phenyl-2-benzofuran-1-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-(benzenesulfonyl)-N-[[(1S)-3-oxo-1-phenyl-2-benzofuran-1-yl]methyl]benzenesulfonamide is O=C1O[C@@](CN(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)(c2ccccc2)c2ccccc21.
What is the InChIKey of N-(benzenesulfonyl)-N-[[(1S)-3-oxo-1-phenyl-2-benzofuran-1-yl]methyl]benzenesulfonamide?
The InChIKey is VXDAOFJWYOQOAW-MHZLTWQESA-N. The full InChI is InChI=1S/C27H21NO6S2/c29-26-24-18-10-11-19-25(24)27(34-26,21-12-4-1-5-13-21)20-28(35(30,31)22-14-6-2-7-15-22)36(32,33)23-16-8-3-9-17-23/h1-19H,20H2/t27-/m0/s1.
What are the key properties of N-(benzenesulfonyl)-N-[[(1S)-3-oxo-1-phenyl-2-benzofuran-1-yl]methyl]benzenesulfonamide?
N-(benzenesulfonyl)-N-[[(1S)-3-oxo-1-phenyl-2-benzofuran-1-yl]methyl]benzenesulfonamide has a molecular weight of 519.60 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-N-[[(1S)-3-oxo-1-phenyl-2-benzofuran-1-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 155935374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).