5-methoxy-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-1-benzofuran-2-carboxamide

C28H30N4O8S — CID 90730315

IUPAC5-methoxy-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-1-benzofuran-2-carboxamide
SMILESCOc1ccc2oc(C(=O)NC3(C(=O)N4CCC5C4C(=O)CN5S(=O)(=O)c4cccc[n+]4[O-])CCCCC3)cc2c1
InChIInChI=1S/C28H30N4O8S/c1-39-19-8-9-22-18(15-19)16-23(40-22)26(34)29-28(11-4-2-5-12-28)27(35)30-14-10-20-25(30)21(33)17-32(20)41(37,38)24-7-3-6-13-31(24)36/h3,6-9,13,15-16,20,25H,2,4-5,10-12,14,17H2,1H3,(H,29,34)
InChIKeyKHKIHFWVCOBKCI-UHFFFAOYSA-N
MW582.64 g/mol
LogP1.75
Rot. Bonds6

About 5-methoxy-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-1-benzofuran-2-carboxamide

5-methoxy-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-1-benzofuran-2-carboxamide (PubChem CID 90730315) has the molecular formula C28H30N4O8S and a molecular weight of 582.64 g/mol. Its IUPAC name is 5-methoxy-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-methoxy-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-1-benzofuran-2-carboxamide
PubChem CID90730315
Molecular FormulaC28H30N4O8S
Molecular Weight582.64 g/mol
Exact Mass582.18
IUPAC Name5-methoxy-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-1-benzofuran-2-carboxamide
SMILESCOc1ccc2oc(C(=O)NC3(C(=O)N4CCC5C4C(=O)CN5S(=O)(=O)c4cccc[n+]4[O-])CCCCC3)cc2c1
InChIInChI=1S/C28H30N4O8S/c1-39-19-8-9-22-18(15-19)16-23(40-22)26(34)29-28(11-4-2-5-12-28)27(35)30-14-10-20-25(30)21(33)17-32(20)41(37,38)24-7-3-6-13-31(24)36/h3,6-9,13,15-16,20,25H,2,4-5,10-12,14,17H2,1H3,(H,29,34)
InChIKeyKHKIHFWVCOBKCI-UHFFFAOYSA-N
XLogP1.75
TPSA153.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.64
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-methoxy-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-1-benzofuran-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-methoxy-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-1-benzofuran-2-carboxamide (CID 90730315) is 5-methoxy-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-methoxy-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-methoxy-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-1-benzofuran-2-carboxamide is COc1ccc2oc(C(=O)NC3(C(=O)N4CCC5C4C(=O)CN5S(=O)(=O)c4cccc[n+]4[O-])CCCCC3)cc2c1.
What is the InChIKey of 5-methoxy-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-1-benzofuran-2-carboxamide?
The InChIKey is KHKIHFWVCOBKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O8S/c1-39-19-8-9-22-18(15-19)16-23(40-22)26(34)29-28(11-4-2-5-12-28)27(35)30-14-10-20-25(30)21(33)17-32(20)41(37,38)24-7-3-6-13-31(24)36/h3,6-9,13,15-16,20,25H,2,4-5,10-12,14,17H2,1H3,(H,29,34).
What are the key properties of 5-methoxy-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-1-benzofuran-2-carboxamide?
5-methoxy-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-1-benzofuran-2-carboxamide has a molecular weight of 582.64 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 90730315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).