N-(2-ethenoxyphenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide

C26H23N3O7S — CID 67916721

IUPACN-(2-ethenoxyphenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide
SMILESC=COc1ccccc1S(=O)(=O)NC(=O)c1ccc(Cc2cn(C)c3ccc([N+](=O)[O-])cc23)c(OC)c1
InChIInChI=1S/C26H23N3O7S/c1-4-36-23-7-5-6-8-25(23)37(33,34)27-26(30)18-10-9-17(24(14-18)35-3)13-19-16-28(2)22-12-11-20(29(31)32)15-21(19)22/h4-12,14-16H,1,13H2,2-3H3,(H,27,30)
InChIKeyLSKNJEVLAGXCLM-UHFFFAOYSA-N
MW521.55 g/mol
LogP4.33
Rot. Bonds9

About N-(2-ethenoxyphenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide

N-(2-ethenoxyphenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide (PubChem CID 67916721) has the molecular formula C26H23N3O7S and a molecular weight of 521.55 g/mol. Its IUPAC name is N-(2-ethenoxyphenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(2-ethenoxyphenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide
PubChem CID67916721
Molecular FormulaC26H23N3O7S
Molecular Weight521.55 g/mol
Exact Mass521.13
IUPAC NameN-(2-ethenoxyphenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide
SMILESC=COc1ccccc1S(=O)(=O)NC(=O)c1ccc(Cc2cn(C)c3ccc([N+](=O)[O-])cc23)c(OC)c1
InChIInChI=1S/C26H23N3O7S/c1-4-36-23-7-5-6-8-25(23)37(33,34)27-26(30)18-10-9-17(24(14-18)35-3)13-19-16-28(2)22-12-11-20(29(31)32)15-21(19)22/h4-12,14-16H,1,13H2,2-3H3,(H,27,30)
InChIKeyLSKNJEVLAGXCLM-UHFFFAOYSA-N
XLogP4.33
TPSA129.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.55
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]-N-[2-[(E)-prop-1-enoxy]phenyl]sulfonylbenzamide
CID 67916609
N-(2-iodophenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide
CID 19793631
3-methoxy-4-[(1-methylindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 91803930
3-methoxy-4-(1-methyl-5-nitroindole-3-carbonyl)-N-(2-methylphenyl)sulfonylbenzamide
CID 154975996
N-(2-fluorophenyl)sulfonyl-2-methoxy-5-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide
CID 162655473
3-methoxy-4-[[1-methyl-5-[(Z)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 19870554
3-methoxy-4-[[1-methyl-5-[2-methyl-3-oxo-3-(propylamino)propyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 14882632
potassium cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CID 11181062
calcium cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CID 23365845
(1-deuteriocyclopentyl) N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CID 25192646
N-(2-chlorophenyl)sulfonyl-4-[[5-(cyclopentylcarbamoylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzamide
CID 14626865
3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(2-methylheptyl)indole-5-carboxamide
CID 10461264

Frequently Asked Questions

What is the IUPAC name of N-(2-ethenoxyphenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide?
The IUPAC name of N-(2-ethenoxyphenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide (CID 67916721) is N-(2-ethenoxyphenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide.
What is the SMILES notation for N-(2-ethenoxyphenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide?
The canonical SMILES for N-(2-ethenoxyphenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide is C=COc1ccccc1S(=O)(=O)NC(=O)c1ccc(Cc2cn(C)c3ccc([N+](=O)[O-])cc23)c(OC)c1.
What is the InChIKey of N-(2-ethenoxyphenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide?
The InChIKey is LSKNJEVLAGXCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O7S/c1-4-36-23-7-5-6-8-25(23)37(33,34)27-26(30)18-10-9-17(24(14-18)35-3)13-19-16-28(2)22-12-11-20(29(31)32)15-21(19)22/h4-12,14-16H,1,13H2,2-3H3,(H,27,30).
What are the key properties of N-(2-ethenoxyphenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide?
N-(2-ethenoxyphenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide has a molecular weight of 521.55 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethenoxyphenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide is sourced from PubChem (CID 67916721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).