[(3S,3aS,6S,6aS)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate

C19H20N2O7S2 — CID 162895152

IUPAC[(3S,3aS,6S,6aS)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
SMILESCC(=O)c1ccc(NC(=O)O[C@H]2CO[C@@H]3[C@@H]2OC[C@@H]3NS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C19H20N2O7S2/c1-11(22)12-4-6-13(7-5-12)20-19(23)28-15-10-27-17-14(9-26-18(15)17)21-30(24,25)16-3-2-8-29-16/h2-8,14-15,17-18,21H,9-10H2,1H3,(H,20,23)/t14-,15-,17-,18+/m0/s1
InChIKeySLZMMRVDTYXKPK-UOVPBQLFSA-N
MW452.51 g/mol
LogP2.01
Rot. Bonds6

About [(3S,3aS,6S,6aS)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate

[(3S,3aS,6S,6aS)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate (PubChem CID 162895152) has the molecular formula C19H20N2O7S2 and a molecular weight of 452.51 g/mol. Its IUPAC name is [(3S,3aS,6S,6aS)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate.

Molecular Properties

Compound Name[(3S,3aS,6S,6aS)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
PubChem CID162895152
Molecular FormulaC19H20N2O7S2
Molecular Weight452.51 g/mol
Exact Mass452.07
IUPAC Name[(3S,3aS,6S,6aS)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
SMILESCC(=O)c1ccc(NC(=O)O[C@H]2CO[C@@H]3[C@@H]2OC[C@@H]3NS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C19H20N2O7S2/c1-11(22)12-4-6-13(7-5-12)20-19(23)28-15-10-27-17-14(9-26-18(15)17)21-30(24,25)16-3-2-8-29-16/h2-8,14-15,17-18,21H,9-10H2,1H3,(H,20,23)/t14-,15-,17-,18+/m0/s1
InChIKeySLZMMRVDTYXKPK-UOVPBQLFSA-N
XLogP2.01
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(3S,3aS,6S,6aS)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate with MolForge

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Related Compounds

[3-[(2-cyanophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 73133299
[3-(propylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 73133304
[3-(benzylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 73133301
[(3R,3aR,6R,6aR)-3-[(4-acetylphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 163167399
[3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate
CID 73133210
[(3S,3aR,6R,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 11884146
[(3S,3aR,6R,6aS)-3-[(4-methoxybenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 11884147
[(3S,3aR,6R,6aS)-3-[(4-methoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 11884163
N-(6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)thiophene-2-sulfonamide
CID 73133417
[(3S,3aR,6R,6aS)-3-[(4-methylbenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 11884156
[(3S,3aS,6S,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate
CID 162954459
[3-(cyclohexylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 74700476

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,6S,6aS)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate?
The IUPAC name of [(3S,3aS,6S,6aS)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate (CID 162895152) is [(3S,3aS,6S,6aS)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate.
What is the SMILES notation for [(3S,3aS,6S,6aS)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate?
The canonical SMILES for [(3S,3aS,6S,6aS)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate is CC(=O)c1ccc(NC(=O)O[C@H]2CO[C@@H]3[C@@H]2OC[C@@H]3NS(=O)(=O)c2cccs2)cc1.
What is the InChIKey of [(3S,3aS,6S,6aS)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate?
The InChIKey is SLZMMRVDTYXKPK-UOVPBQLFSA-N. The full InChI is InChI=1S/C19H20N2O7S2/c1-11(22)12-4-6-13(7-5-12)20-19(23)28-15-10-27-17-14(9-26-18(15)17)21-30(24,25)16-3-2-8-29-16/h2-8,14-15,17-18,21H,9-10H2,1H3,(H,20,23)/t14-,15-,17-,18+/m0/s1.
What are the key properties of [(3S,3aS,6S,6aS)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate?
[(3S,3aS,6S,6aS)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate has a molecular weight of 452.51 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,6S,6aS)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate is sourced from PubChem (CID 162895152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).