[(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

C23H26N2O9S — CID 162954459

IUPAC[(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
SMILESCOc1ccc(OC)c(S(=O)(=O)N[C@H]2CO[C@H]3[C@H]2OC[C@@H]3OC(=O)Nc2cccc(C(C)=O)c2)c1
InChIInChI=1S/C23H26N2O9S/c1-13(26)14-5-4-6-15(9-14)24-23(27)34-19-12-33-21-17(11-32-22(19)21)25-35(28,29)20-10-16(30-2)7-8-18(20)31-3/h4-10,17,19,21-22,25H,11-12H2,1-3H3,(H,24,27)/t17-,19-,21-,22+/m0/s1
InChIKeyKNWRJQZGLQSWIU-XODARUQUSA-N
MW506.53 g/mol
LogP1.97
Rot. Bonds8

About [(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

[(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 (PubChem CID 162954459) has the molecular formula C23H26N2O9S and a molecular weight of 506.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162954459
Molecular FormulaC23H26N2O9S
Molecular Weight506.53 g/mol
Exact Mass506.14
IUPAC Name[(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
SMILESCOc1ccc(OC)c(S(=O)(=O)N[C@H]2CO[C@H]3[C@H]2OC[C@@H]3OC(=O)Nc2cccc(C(C)=O)c2)c1
InChIInChI=1S/C23H26N2O9S/c1-13(26)14-5-4-6-15(9-14)24-23(27)34-19-12-33-21-17(11-32-22(19)21)25-35(28,29)20-10-16(30-2)7-8-18(20)31-3/h4-10,17,19,21-22,25H,11-12H2,1-3H3,(H,24,27)/t17-,19-,21-,22+/m0/s1
InChIKeyKNWRJQZGLQSWIU-XODARUQUSA-N
XLogP1.97
TPSA138.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Related Compounds

[(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate
CID 11884073
[3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate
CID 73133210
[3-(quinolin-8-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate
CID 73133213
N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2,5-dimethoxybenzenesulfonamide
CID 11886502
[(3S,3aS,6S,6aS)-3-[(4-tert-butylphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate
CID 162809653
[3-(cyclohexylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate
CID 74699955
[(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
[(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
[3-(propylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 73133304
(3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) N-(4-methoxyphenyl)carbamate
CID 73133190
methyl N-[3-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]carbamate
CID 71890321
methyl 3-[[6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
CID 74685814

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(OC)c(S(=O)(=O)N[C@H]2CO[C@H]3[C@H]2OC[C@@H]3OC(=O)Nc2cccc(C(C)=O)c2)c1.
What is the InChIKey of [(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?
The InChIKey is KNWRJQZGLQSWIU-XODARUQUSA-N. The full InChI is InChI=1S/C23H26N2O9S/c1-13(26)14-5-4-6-15(9-14)24-23(27)34-19-12-33-21-17(11-32-22(19)21)25-35(28,29)20-10-16(30-2)7-8-18(20)31-3/h4-10,17,19,21-22,25H,11-12H2,1-3H3,(H,24,27)/t17-,19-,21-,22+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 506.53 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162954459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).