[7-(2-hydroxyethylsulfamoyl)-5-nitro-2,3-dihydro-1H-benzo[e]indol-1-yl]methyl methanesulfonate

C16H19N3O8S2 — CID 57341507

IUPAC[7-(2-hydroxyethylsulfamoyl)-5-nitro-2,3-dihydro-1H-benzo[e]indol-1-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CNc2cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCO)ccc3c21
InChIInChI=1S/C16H19N3O8S2/c1-28(23,24)27-9-10-8-17-14-7-15(19(21)22)13-6-11(2-3-12(13)16(10)14)29(25,26)18-4-5-20/h2-3,6-7,10,17-18,20H,4-5,8-9H2,1H3
InChIKeyQHZNMEPPFIBPLO-UHFFFAOYSA-N
MW445.48 g/mol
LogP0.50
Rot. Bonds8

About [7-(2-hydroxyethylsulfamoyl)-5-nitro-2,3-dihydro-1H-benzo[e]indol-1-yl]methyl methanesulfonate

[7-(2-hydroxyethylsulfamoyl)-5-nitro-2,3-dihydro-1H-benzo[e]indol-1-yl]methyl methanesulfonate (PubChem CID 57341507) has the molecular formula C16H19N3O8S2 and a molecular weight of 445.48 g/mol. Its IUPAC name is [7-(2-hydroxyethylsulfamoyl)-5-nitro-2,3-dihydro-1H-benzo[e]indol-1-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[7-(2-hydroxyethylsulfamoyl)-5-nitro-2,3-dihydro-1H-benzo[e]indol-1-yl]methyl methanesulfonate
PubChem CID57341507
Molecular FormulaC16H19N3O8S2
Molecular Weight445.48 g/mol
Exact Mass445.06
IUPAC Name[7-(2-hydroxyethylsulfamoyl)-5-nitro-2,3-dihydro-1H-benzo[e]indol-1-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CNc2cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCO)ccc3c21
InChIInChI=1S/C16H19N3O8S2/c1-28(23,24)27-9-10-8-17-14-7-15(19(21)22)13-6-11(2-3-12(13)16(10)14)29(25,26)18-4-5-20/h2-3,6-7,10,17-18,20H,4-5,8-9H2,1H3
InChIKeyQHZNMEPPFIBPLO-UHFFFAOYSA-N
XLogP0.50
TPSA164.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(2-hydroxyethylsulfamoyl)-5-nitro-2,3-dihydro-1H-benzo[e]indol-1-yl]methyl methanesulfonate?
The IUPAC name of [7-(2-hydroxyethylsulfamoyl)-5-nitro-2,3-dihydro-1H-benzo[e]indol-1-yl]methyl methanesulfonate (CID 57341507) is [7-(2-hydroxyethylsulfamoyl)-5-nitro-2,3-dihydro-1H-benzo[e]indol-1-yl]methyl methanesulfonate.
What is the SMILES notation for [7-(2-hydroxyethylsulfamoyl)-5-nitro-2,3-dihydro-1H-benzo[e]indol-1-yl]methyl methanesulfonate?
The canonical SMILES for [7-(2-hydroxyethylsulfamoyl)-5-nitro-2,3-dihydro-1H-benzo[e]indol-1-yl]methyl methanesulfonate is CS(=O)(=O)OCC1CNc2cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCO)ccc3c21.
What is the InChIKey of [7-(2-hydroxyethylsulfamoyl)-5-nitro-2,3-dihydro-1H-benzo[e]indol-1-yl]methyl methanesulfonate?
The InChIKey is QHZNMEPPFIBPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O8S2/c1-28(23,24)27-9-10-8-17-14-7-15(19(21)22)13-6-11(2-3-12(13)16(10)14)29(25,26)18-4-5-20/h2-3,6-7,10,17-18,20H,4-5,8-9H2,1H3.
What are the key properties of [7-(2-hydroxyethylsulfamoyl)-5-nitro-2,3-dihydro-1H-benzo[e]indol-1-yl]methyl methanesulfonate?
[7-(2-hydroxyethylsulfamoyl)-5-nitro-2,3-dihydro-1H-benzo[e]indol-1-yl]methyl methanesulfonate has a molecular weight of 445.48 g/mol, XLogP of 0.50, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-hydroxyethylsulfamoyl)-5-nitro-2,3-dihydro-1H-benzo[e]indol-1-yl]methyl methanesulfonate is sourced from PubChem (CID 57341507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).