(3aS,4R,7R,7aS)-7-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-N-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide

C23H28N2O8S — CID 58866129

IUPAC(3aS,4R,7R,7aS)-7-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-N-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](O)[C@@H]3OC(C)(C)O[C@H]3[C@@H]2C(=O)NOCc2ccccc2)cc1
InChIInChI=1S/C23H28N2O8S/c1-23(2)32-20-18(26)13-25(34(28,29)17-11-9-16(30-3)10-12-17)19(21(20)33-23)22(27)24-31-14-15-7-5-4-6-8-15/h4-12,18-21,26H,13-14H2,1-3H3,(H,24,27)/t18-,19-,20+,21+/m1/s1
InChIKeyWMVDNUCSMVWHEP-CGXNFDGLSA-N
MW492.55 g/mol
LogP1.20
Rot. Bonds7

About (3aS,4R,7R,7aS)-7-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-N-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide

(3aS,4R,7R,7aS)-7-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-N-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide (PubChem CID 58866129) has the molecular formula C23H28N2O8S and a molecular weight of 492.55 g/mol. Its IUPAC name is (3aS,4R,7R,7aS)-7-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-N-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide.

Molecular Properties

Compound Name(3aS,4R,7R,7aS)-7-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-N-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
PubChem CID58866129
Molecular FormulaC23H28N2O8S
Molecular Weight492.55 g/mol
Exact Mass492.16
IUPAC Name(3aS,4R,7R,7aS)-7-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-N-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](O)[C@@H]3OC(C)(C)O[C@H]3[C@@H]2C(=O)NOCc2ccccc2)cc1
InChIInChI=1S/C23H28N2O8S/c1-23(2)32-20-18(26)13-25(34(28,29)17-11-9-16(30-3)10-12-17)19(21(20)33-23)22(27)24-31-14-15-7-5-4-6-8-15/h4-12,18-21,26H,13-14H2,1-3H3,(H,24,27)/t18-,19-,20+,21+/m1/s1
InChIKeyWMVDNUCSMVWHEP-CGXNFDGLSA-N
XLogP1.20
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7R,7aS)-7-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-N-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide?
The IUPAC name of (3aS,4R,7R,7aS)-7-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-N-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide (CID 58866129) is (3aS,4R,7R,7aS)-7-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-N-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide.
What is the SMILES notation for (3aS,4R,7R,7aS)-7-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-N-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide?
The canonical SMILES for (3aS,4R,7R,7aS)-7-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-N-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide is COc1ccc(S(=O)(=O)N2C[C@@H](O)[C@@H]3OC(C)(C)O[C@H]3[C@@H]2C(=O)NOCc2ccccc2)cc1.
What is the InChIKey of (3aS,4R,7R,7aS)-7-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-N-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide?
The InChIKey is WMVDNUCSMVWHEP-CGXNFDGLSA-N. The full InChI is InChI=1S/C23H28N2O8S/c1-23(2)32-20-18(26)13-25(34(28,29)17-11-9-16(30-3)10-12-17)19(21(20)33-23)22(27)24-31-14-15-7-5-4-6-8-15/h4-12,18-21,26H,13-14H2,1-3H3,(H,24,27)/t18-,19-,20+,21+/m1/s1.
What are the key properties of (3aS,4R,7R,7aS)-7-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-N-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide?
(3aS,4R,7R,7aS)-7-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-N-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide has a molecular weight of 492.55 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7R,7aS)-7-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-N-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide is sourced from PubChem (CID 58866129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).