4-nitrooxybutyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate

C17H28N4O10S3 — CID 25065583

IUPAC4-nitrooxybutyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate
SMILESCCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)OCCCCO[N+](=O)[O-])cc21
InChIInChI=1S/C17H28N4O10S3/c1-3-18-14-12-20(7-6-8-29-2)34(27,28)16-13(14)11-15(32-16)33(25,26)19-17(22)30-9-4-5-10-31-21(23)24/h11,14,18H,3-10,12H2,1-2H3,(H,19,22)/t14-/m0/s1
InChIKeyUTPXWHVSIXSCKE-AWEZNQCLSA-N
MW544.63 g/mol
LogP0.84
Rot. Bonds14

About 4-nitrooxybutyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate

4-nitrooxybutyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate (PubChem CID 25065583) has the molecular formula C17H28N4O10S3 and a molecular weight of 544.63 g/mol. Its IUPAC name is 4-nitrooxybutyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate.

Molecular Properties

Compound Name4-nitrooxybutyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate
PubChem CID25065583
Molecular FormulaC17H28N4O10S3
Molecular Weight544.63 g/mol
Exact Mass544.10
IUPAC Name4-nitrooxybutyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate
SMILESCCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)OCCCCO[N+](=O)[O-])cc21
InChIInChI=1S/C17H28N4O10S3/c1-3-18-14-12-20(7-6-8-29-2)34(27,28)16-13(14)11-15(32-16)33(25,26)19-17(22)30-9-4-5-10-31-21(23)24/h11,14,18H,3-10,12H2,1-2H3,(H,19,22)/t14-/m0/s1
InChIKeyUTPXWHVSIXSCKE-AWEZNQCLSA-N
XLogP0.84
TPSA183.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-nitrooxybutyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate?
The IUPAC name of 4-nitrooxybutyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate (CID 25065583) is 4-nitrooxybutyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate.
What is the SMILES notation for 4-nitrooxybutyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate?
The canonical SMILES for 4-nitrooxybutyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate is CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)OCCCCO[N+](=O)[O-])cc21.
What is the InChIKey of 4-nitrooxybutyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate?
The InChIKey is UTPXWHVSIXSCKE-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H28N4O10S3/c1-3-18-14-12-20(7-6-8-29-2)34(27,28)16-13(14)11-15(32-16)33(25,26)19-17(22)30-9-4-5-10-31-21(23)24/h11,14,18H,3-10,12H2,1-2H3,(H,19,22)/t14-/m0/s1.
What are the key properties of 4-nitrooxybutyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate?
4-nitrooxybutyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate has a molecular weight of 544.63 g/mol, XLogP of 0.84, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate is sourced from PubChem (CID 25065583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).