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

C21H30N4O10S3 — CID 89093259

IUPAC[3-[(dihydroxyamino)oxymethyl]phenyl]methyl 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)OCc3cccc(CON(O)O)c3)cc21
InChIInChI=1S/C21H30N4O10S3/c1-3-22-18-12-24(8-5-9-33-2)38(31,32)20-17(18)11-19(36-20)37(29,30)23-21(26)34-13-15-6-4-7-16(10-15)14-35-25(27)28/h4,6-7,10-11,18,22,27-28H,3,5,8-9,12-14H2,1-2H3,(H,23,26)/t18-/m0/s1
InChIKeyMGJIMXQWGULQPJ-SFHVURJKSA-N
MW594.69 g/mol
LogP1.57
Rot. Bonds13

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

[3-[(dihydroxyamino)oxymethyl]phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate (PubChem CID 89093259) has the molecular formula C21H30N4O10S3 and a molecular weight of 594.69 g/mol. Its IUPAC name is [3-[(dihydroxyamino)oxymethyl]phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate.

Molecular Properties

Compound Name[3-[(dihydroxyamino)oxymethyl]phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate
PubChem CID89093259
Molecular FormulaC21H30N4O10S3
Molecular Weight594.69 g/mol
Exact Mass594.11
IUPAC Name[3-[(dihydroxyamino)oxymethyl]phenyl]methyl 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)OCc3cccc(CON(O)O)c3)cc21
InChIInChI=1S/C21H30N4O10S3/c1-3-22-18-12-24(8-5-9-33-2)38(31,32)20-17(18)11-19(36-20)37(29,30)23-21(26)34-13-15-6-4-7-16(10-15)14-35-25(27)28/h4,6-7,10-11,18,22,27-28H,3,5,8-9,12-14H2,1-2H3,(H,23,26)/t18-/m0/s1
InChIKeyMGJIMXQWGULQPJ-SFHVURJKSA-N
XLogP1.57
TPSA184.04 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 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 [3-[(dihydroxyamino)oxymethyl]phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate (CID 89093259) is [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 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 [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 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 [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 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)OCc3cccc(CON(O)O)c3)cc21.
What is the InChIKey of [3-[(dihydroxyamino)oxymethyl]phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate?
The InChIKey is MGJIMXQWGULQPJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H30N4O10S3/c1-3-22-18-12-24(8-5-9-33-2)38(31,32)20-17(18)11-19(36-20)37(29,30)23-21(26)34-13-15-6-4-7-16(10-15)14-35-25(27)28/h4,6-7,10-11,18,22,27-28H,3,5,8-9,12-14H2,1-2H3,(H,23,26)/t18-/m0/s1.
What are the key properties of [3-[(dihydroxyamino)oxymethyl]phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate?
[3-[(dihydroxyamino)oxymethyl]phenyl]methyl 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 594.69 g/mol, XLogP of 1.57, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 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 89093259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).