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

C20H21ClN2O7S — CID 11884079

IUPAC[(3S,3aR,6R,6aS)-3-[(4-chlorophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H21ClN2O7S/c1-27-14-6-4-13(5-7-14)22-20(24)30-17-11-29-18-16(10-28-19(17)18)23-31(25,26)15-8-2-12(21)3-9-15/h2-9,16-19,23H,10-11H2,1H3,(H,22,24)/t16-,17+,18+,19+/m0/s1
InChIKeyYQSHOISUJKXBEG-WJFTUGDTSA-N
MW468.92 g/mol
LogP2.41
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-methoxyphenyl)carbamate

[(3S,3aR,6R,6aS)-3-[(4-chlorophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate (PubChem CID 11884079) has the molecular formula C20H21ClN2O7S and a molecular weight of 468.92 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-methoxyphenyl)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-methoxyphenyl)carbamate
PubChem CID11884079
Molecular FormulaC20H21ClN2O7S
Molecular Weight468.92 g/mol
Exact Mass468.08
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-methoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H21ClN2O7S/c1-27-14-6-4-13(5-7-14)22-20(24)30-17-11-29-18-16(10-28-19(17)18)23-31(25,26)15-8-2-12(21)3-9-15/h2-9,16-19,23H,10-11H2,1H3,(H,22,24)/t16-,17+,18+,19+/m0/s1
InChIKeyYQSHOISUJKXBEG-WJFTUGDTSA-N
XLogP2.41
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 52.41
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-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)carbamate (CID 11884079) is [(3S,3aR,6R,6aS)-3-[(4-chlorophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)carbamate is COc1ccc(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-methoxyphenyl)carbamate?
The InChIKey is YQSHOISUJKXBEG-WJFTUGDTSA-N. The full InChI is InChI=1S/C20H21ClN2O7S/c1-27-14-6-4-13(5-7-14)22-20(24)30-17-11-29-18-16(10-28-19(17)18)23-31(25,26)15-8-2-12(21)3-9-15/h2-9,16-19,23H,10-11H2,1H3,(H,22,24)/t16-,17+,18+,19+/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-methoxyphenyl)carbamate?
[(3S,3aR,6R,6aS)-3-[(4-chlorophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate has a molecular weight of 468.92 g/mol, XLogP of 2.41, 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-methoxyphenyl)carbamate is sourced from PubChem (CID 11884079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).