N-[[(2R,3S)-3-(7-fluoro-3,3-dimethyl-2H-indol-1-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide

C26H26FN3O5S — CID 69309953

IUPACN-[[(2R,3S)-3-(7-fluoro-3,3-dimethyl-2H-indol-1-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide
SMILESCN(C[C@H]1Oc2ccccc2[C@@H]1N1CC(C)(C)c2cccc(F)c21)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H26FN3O5S/c1-26(2)16-29(25-18(26)10-8-11-19(25)27)24-17-9-4-6-13-21(17)35-22(24)15-28(3)36(33,34)23-14-7-5-12-20(23)30(31)32/h4-14,22,24H,15-16H2,1-3H3/t22-,24+/m1/s1
InChIKeyGEPDLFMISACBIG-VWNXMTODSA-N
MW511.58 g/mol
LogP4.65
Rot. Bonds6

About N-[[(2R,3S)-3-(7-fluoro-3,3-dimethyl-2H-indol-1-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide

N-[[(2R,3S)-3-(7-fluoro-3,3-dimethyl-2H-indol-1-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide (PubChem CID 69309953) has the molecular formula C26H26FN3O5S and a molecular weight of 511.58 g/mol. Its IUPAC name is N-[[(2R,3S)-3-(7-fluoro-3,3-dimethyl-2H-indol-1-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3S)-3-(7-fluoro-3,3-dimethyl-2H-indol-1-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide
PubChem CID69309953
Molecular FormulaC26H26FN3O5S
Molecular Weight511.58 g/mol
Exact Mass511.16
IUPAC NameN-[[(2R,3S)-3-(7-fluoro-3,3-dimethyl-2H-indol-1-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide
SMILESCN(C[C@H]1Oc2ccccc2[C@@H]1N1CC(C)(C)c2cccc(F)c21)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H26FN3O5S/c1-26(2)16-29(25-18(26)10-8-11-19(25)27)24-17-9-4-6-13-21(17)35-22(24)15-28(3)36(33,34)23-14-7-5-12-20(23)30(31)32/h4-14,22,24H,15-16H2,1-3H3/t22-,24+/m1/s1
InChIKeyGEPDLFMISACBIG-VWNXMTODSA-N
XLogP4.65
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S)-3-(7-fluoro-3,3-dimethyl-2H-indol-1-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide?
The IUPAC name of N-[[(2R,3S)-3-(7-fluoro-3,3-dimethyl-2H-indol-1-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide (CID 69309953) is N-[[(2R,3S)-3-(7-fluoro-3,3-dimethyl-2H-indol-1-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[[(2R,3S)-3-(7-fluoro-3,3-dimethyl-2H-indol-1-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[[(2R,3S)-3-(7-fluoro-3,3-dimethyl-2H-indol-1-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide is CN(C[C@H]1Oc2ccccc2[C@@H]1N1CC(C)(C)c2cccc(F)c21)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[[(2R,3S)-3-(7-fluoro-3,3-dimethyl-2H-indol-1-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide?
The InChIKey is GEPDLFMISACBIG-VWNXMTODSA-N. The full InChI is InChI=1S/C26H26FN3O5S/c1-26(2)16-29(25-18(26)10-8-11-19(25)27)24-17-9-4-6-13-21(17)35-22(24)15-28(3)36(33,34)23-14-7-5-12-20(23)30(31)32/h4-14,22,24H,15-16H2,1-3H3/t22-,24+/m1/s1.
What are the key properties of N-[[(2R,3S)-3-(7-fluoro-3,3-dimethyl-2H-indol-1-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide?
N-[[(2R,3S)-3-(7-fluoro-3,3-dimethyl-2H-indol-1-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide has a molecular weight of 511.58 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S)-3-(7-fluoro-3,3-dimethyl-2H-indol-1-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 69309953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).