methyl 2-[3-[(4-methylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate

C18H17N3O6S — CID 46374843

IUPACmethyl 2-[3-[(4-methylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate
SMILESCOC(=O)Cn1cc(S(=O)(=O)Nc2ccc(C)cc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H17N3O6S/c1-12-3-5-13(6-4-12)19-28(25,26)17-10-20(11-18(22)27-2)16-8-7-14(21(23)24)9-15(16)17/h3-10,19H,11H2,1-2H3
InChIKeyDQVAOFNZJWDEMI-UHFFFAOYSA-N
MW403.42 g/mol
LogP2.83
Rot. Bonds6

About methyl 2-[3-[(4-methylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate

methyl 2-[3-[(4-methylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate (PubChem CID 46374843) has the molecular formula C18H17N3O6S and a molecular weight of 403.42 g/mol. Its IUPAC name is methyl 2-[3-[(4-methylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(4-methylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate
PubChem CID46374843
Molecular FormulaC18H17N3O6S
Molecular Weight403.42 g/mol
Exact Mass403.08
IUPAC Namemethyl 2-[3-[(4-methylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate
SMILESCOC(=O)Cn1cc(S(=O)(=O)Nc2ccc(C)cc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H17N3O6S/c1-12-3-5-13(6-4-12)19-28(25,26)17-10-20(11-18(22)27-2)16-8-7-14(21(23)24)9-15(16)17/h3-10,19H,11H2,1-2H3
InChIKeyDQVAOFNZJWDEMI-UHFFFAOYSA-N
XLogP2.83
TPSA120.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

methyl 2-[3-[(4-acetylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate
CID 46276498
methyl 2-[3-[(3-methylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate
CID 46276521
methyl 2-[5-nitro-3-(pyridin-3-ylsulfamoyl)indol-1-yl]acetate
CID 46276499
2-chloro-N-(4-methylphenyl)-5-nitrobenzenesulfonamide
CID 2844050
2-methoxy-N-(4-methylphenyl)-5-(4-nitrobenzoyl)benzenesulfonamide
CID 1238894
methyl 2-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]sulfanylacetate
CID 169372516
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2920673
N-(2-methoxy-5-nitrophenyl)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 1251026
2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 21173747
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-nitrobenzenesulfonamide
CID 122297886
N-(4-fluorophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2796540

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(4-methylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[(4-methylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate (CID 46374843) is methyl 2-[3-[(4-methylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(4-methylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[(4-methylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate is COC(=O)Cn1cc(S(=O)(=O)Nc2ccc(C)cc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of methyl 2-[3-[(4-methylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate?
The InChIKey is DQVAOFNZJWDEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6S/c1-12-3-5-13(6-4-12)19-28(25,26)17-10-20(11-18(22)27-2)16-8-7-14(21(23)24)9-15(16)17/h3-10,19H,11H2,1-2H3.
What are the key properties of methyl 2-[3-[(4-methylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate?
methyl 2-[3-[(4-methylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate has a molecular weight of 403.42 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(4-methylphenyl)sulfamoyl]-5-nitroindol-1-yl]acetate is sourced from PubChem (CID 46374843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).