[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-[[4-(nitrooxymethyl)phenoxy]carbonylsulfamoyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate

C28H31N5O15S3 — CID 25064978

IUPAC[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-[[4-(nitrooxymethyl)phenoxy]carbonylsulfamoyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate
SMILESCCN(C(=O)Oc1ccc(CO[N+](=O)[O-])cc1)[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)Oc3ccc(CO[N+](=O)[O-])cc3)cc21
InChIInChI=1S/C28H31N5O15S3/c1-3-31(28(35)48-22-11-7-20(8-12-22)18-46-33(38)39)24-16-30(13-4-14-44-2)51(42,43)26-23(24)15-25(49-26)50(40,41)29-27(34)47-21-9-5-19(6-10-21)17-45-32(36)37/h5-12,15,24H,3-4,13-14,16-18H2,1-2H3,(H,29,34)/t24-/m0/s1
InChIKeyUQAGNXDKSQPWPL-DEOSSOPVSA-N
MW773.78 g/mol
LogP3.24
Rot. Bonds16

About [4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-[[4-(nitrooxymethyl)phenoxy]carbonylsulfamoyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate

[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-[[4-(nitrooxymethyl)phenoxy]carbonylsulfamoyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate (PubChem CID 25064978) has the molecular formula C28H31N5O15S3 and a molecular weight of 773.78 g/mol. Its IUPAC name is [4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-[[4-(nitrooxymethyl)phenoxy]carbonylsulfamoyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate.

Molecular Properties

Compound Name[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-[[4-(nitrooxymethyl)phenoxy]carbonylsulfamoyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate
PubChem CID25064978
Molecular FormulaC28H31N5O15S3
Molecular Weight773.78 g/mol
Exact Mass773.10
IUPAC Name[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-[[4-(nitrooxymethyl)phenoxy]carbonylsulfamoyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate
SMILESCCN(C(=O)Oc1ccc(CO[N+](=O)[O-])cc1)[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)Oc3ccc(CO[N+](=O)[O-])cc3)cc21
InChIInChI=1S/C28H31N5O15S3/c1-3-31(28(35)48-22-11-7-20(8-12-22)18-46-33(38)39)24-16-30(13-4-14-44-2)51(42,43)26-23(24)15-25(49-26)50(40,41)29-27(34)47-21-9-5-19(6-10-21)17-45-32(36)37/h5-12,15,24H,3-4,13-14,16-18H2,1-2H3,(H,29,34)/t24-/m0/s1
InChIKeyUQAGNXDKSQPWPL-DEOSSOPVSA-N
XLogP3.24
TPSA253.36 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.78
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-[[4-(nitrooxymethyl)phenoxy]carbonylsulfamoyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate?
The IUPAC name of [4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-[[4-(nitrooxymethyl)phenoxy]carbonylsulfamoyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate (CID 25064978) is [4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-[[4-(nitrooxymethyl)phenoxy]carbonylsulfamoyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate.
What is the SMILES notation for [4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-[[4-(nitrooxymethyl)phenoxy]carbonylsulfamoyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate?
The canonical SMILES for [4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-[[4-(nitrooxymethyl)phenoxy]carbonylsulfamoyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate is CCN(C(=O)Oc1ccc(CO[N+](=O)[O-])cc1)[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)Oc3ccc(CO[N+](=O)[O-])cc3)cc21.
What is the InChIKey of [4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-[[4-(nitrooxymethyl)phenoxy]carbonylsulfamoyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate?
The InChIKey is UQAGNXDKSQPWPL-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H31N5O15S3/c1-3-31(28(35)48-22-11-7-20(8-12-22)18-46-33(38)39)24-16-30(13-4-14-44-2)51(42,43)26-23(24)15-25(49-26)50(40,41)29-27(34)47-21-9-5-19(6-10-21)17-45-32(36)37/h5-12,15,24H,3-4,13-14,16-18H2,1-2H3,(H,29,34)/t24-/m0/s1.
What are the key properties of [4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-[[4-(nitrooxymethyl)phenoxy]carbonylsulfamoyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate?
[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-[[4-(nitrooxymethyl)phenoxy]carbonylsulfamoyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate has a molecular weight of 773.78 g/mol, XLogP of 3.24, 16 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-[[4-(nitrooxymethyl)phenoxy]carbonylsulfamoyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate is sourced from PubChem (CID 25064978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).