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

C16H22N2O8S — CID 58866164

IUPAC(3aS,4R,7R,7aR)-N,7-dihydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-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)NO)cc1
InChIInChI=1S/C16H22N2O8S/c1-16(2)25-13-11(19)8-18(12(14(13)26-16)15(20)17-21)27(22,23)10-6-4-9(24-3)5-7-10/h4-7,11-14,19,21H,8H2,1-3H3,(H,17,20)/t11-,12-,13-,14+/m1/s1
InChIKeyFABJTKDLHAAFNV-SYQHCUMBSA-N
MW402.43 g/mol
LogP-0.55
Rot. Bonds4

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

(3aS,4R,7R,7aR)-N,7-dihydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide (PubChem CID 58866164) has the molecular formula C16H22N2O8S and a molecular weight of 402.43 g/mol. Its IUPAC name is (3aS,4R,7R,7aR)-N,7-dihydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide.

Molecular Properties

Compound Name(3aS,4R,7R,7aR)-N,7-dihydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
PubChem CID58866164
Molecular FormulaC16H22N2O8S
Molecular Weight402.43 g/mol
Exact Mass402.11
IUPAC Name(3aS,4R,7R,7aR)-N,7-dihydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-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)NO)cc1
InChIInChI=1S/C16H22N2O8S/c1-16(2)25-13-11(19)8-18(12(14(13)26-16)15(20)17-21)27(22,23)10-6-4-9(24-3)5-7-10/h4-7,11-14,19,21H,8H2,1-3H3,(H,17,20)/t11-,12-,13-,14+/m1/s1
InChIKeyFABJTKDLHAAFNV-SYQHCUMBSA-N
XLogP-0.55
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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
(3aS,4R,7R,7aR)-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 58866156
(3aS,4R,7S,7aS)-5-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
CID 58612330
(3aS,6R,7S,7aS)-5-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide
CID 58612347
[(3aR,4R,7S,7aR)-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-4-(phenylmethoxycarbamoyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-yl] trifluoromethanesulfonate
CID 87821884
(4S)-N-hydroxy-3-(4-methoxyphenyl)sulfonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 15296581
(3R)-N-hydroxy-4-[4-(4-methoxyphenoxy)phenyl]sulfonylmorpholine-3-carboxamide
CID 18345614
(3S)-N,6-dihydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,1-dioxo-1,4-thiazepane-3-carboxamide
CID 101400915
(2R,3S,4S,5S)-1-(4-but-2-ynoxyphenyl)sulfonyl-N,4,5-trihydroxy-3-methoxypiperidine-2-carboxamide
CID 58612346
N,4-dihydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide
CID 20577813
(6S)-N-hydroxy-7-(4-methoxyphenyl)sulfonyl-5,5-dimethyl-1,4,7-oxathiazonane-6-carboxamide
CID 10716217
[2-(hydroxycarbamoyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-yl]carbamic acid
CID 18689643

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7R,7aR)-N,7-dihydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide?
The IUPAC name of (3aS,4R,7R,7aR)-N,7-dihydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide (CID 58866164) is (3aS,4R,7R,7aR)-N,7-dihydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide.
What is the SMILES notation for (3aS,4R,7R,7aR)-N,7-dihydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide?
The canonical SMILES for (3aS,4R,7R,7aR)-N,7-dihydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-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)NO)cc1.
What is the InChIKey of (3aS,4R,7R,7aR)-N,7-dihydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide?
The InChIKey is FABJTKDLHAAFNV-SYQHCUMBSA-N. The full InChI is InChI=1S/C16H22N2O8S/c1-16(2)25-13-11(19)8-18(12(14(13)26-16)15(20)17-21)27(22,23)10-6-4-9(24-3)5-7-10/h4-7,11-14,19,21H,8H2,1-3H3,(H,17,20)/t11-,12-,13-,14+/m1/s1.
What are the key properties of (3aS,4R,7R,7aR)-N,7-dihydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide?
(3aS,4R,7R,7aR)-N,7-dihydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide has a molecular weight of 402.43 g/mol, XLogP of -0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7R,7aR)-N,7-dihydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide is sourced from PubChem (CID 58866164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).