[(3S,3aR,6R,6aS)-3-[(4-chlorophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate

C21H21ClN2O7S — CID 11884172

IUPAC[(3S,3aR,6R,6aS)-3-[(4-chlorophenyl)sulfonylamino]-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)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H21ClN2O7S/c1-12(25)13-2-6-15(7-3-13)23-21(26)31-18-11-30-19-17(10-29-20(18)19)24-32(27,28)16-8-4-14(22)5-9-16/h2-9,17-20,24H,10-11H2,1H3,(H,23,26)/t17-,18+,19+,20+/m0/s1
InChIKeyHUQQXUREFIAANX-MTQWCTHYSA-N
MW480.93 g/mol
LogP2.60
Rot. Bonds6

About [(3S,3aR,6R,6aS)-3-[(4-chlorophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate

[(3S,3aR,6R,6aS)-3-[(4-chlorophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate (PubChem CID 11884172) has the molecular formula C21H21ClN2O7S and a molecular weight of 480.93 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-[(4-chlorophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-3-[(4-chlorophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
PubChem CID11884172
Molecular FormulaC21H21ClN2O7S
Molecular Weight480.93 g/mol
Exact Mass480.08
IUPAC Name[(3S,3aR,6R,6aS)-3-[(4-chlorophenyl)sulfonylamino]-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)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H21ClN2O7S/c1-12(25)13-2-6-15(7-3-13)23-21(26)31-18-11-30-19-17(10-29-20(18)19)24-32(27,28)16-8-4-14(22)5-9-16/h2-9,17-20,24H,10-11H2,1H3,(H,23,26)/t17-,18+,19+,20+/m0/s1
InChIKeyHUQQXUREFIAANX-MTQWCTHYSA-N
XLogP2.60
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.93
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-[(4-chlorophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate?
The IUPAC name of [(3S,3aR,6R,6aS)-3-[(4-chlorophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate (CID 11884172) is [(3S,3aR,6R,6aS)-3-[(4-chlorophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate.
What is the SMILES notation for [(3S,3aR,6R,6aS)-3-[(4-chlorophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate?
The canonical SMILES for [(3S,3aR,6R,6aS)-3-[(4-chlorophenyl)sulfonylamino]-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)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-[(4-chlorophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate?
The InChIKey is HUQQXUREFIAANX-MTQWCTHYSA-N. The full InChI is InChI=1S/C21H21ClN2O7S/c1-12(25)13-2-6-15(7-3-13)23-21(26)31-18-11-30-19-17(10-29-20(18)19)24-32(27,28)16-8-4-14(22)5-9-16/h2-9,17-20,24H,10-11H2,1H3,(H,23,26)/t17-,18+,19+,20+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-[(4-chlorophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate?
[(3S,3aR,6R,6aS)-3-[(4-chlorophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate has a molecular weight of 480.93 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-3-[(4-chlorophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate is sourced from PubChem (CID 11884172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).