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

C24H31NO5S — CID 15519452

IUPAC(3aR,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-7-(2-phenylmethoxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](CCOCc3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3C2)cc1
InChIInChI=1S/C24H31NO5S/c1-18-9-11-21(12-10-18)31(26,27)25-15-20(23-22(16-25)29-24(2,3)30-23)13-14-28-17-19-7-5-4-6-8-19/h4-12,20,22-23H,13-17H2,1-3H3/t20-,22-,23+/m1/s1
InChIKeyKUYIHOVWQNJUIQ-MZYLBHOOSA-N
MW445.58 g/mol
LogP3.74
Rot. Bonds7

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

(3aR,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-7-(2-phenylmethoxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine (PubChem CID 15519452) has the molecular formula C24H31NO5S and a molecular weight of 445.58 g/mol. Its IUPAC name is (3aR,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-7-(2-phenylmethoxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine.

Molecular Properties

Compound Name(3aR,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-7-(2-phenylmethoxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
PubChem CID15519452
Molecular FormulaC24H31NO5S
Molecular Weight445.58 g/mol
Exact Mass445.19
IUPAC Name(3aR,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-7-(2-phenylmethoxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](CCOCc3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3C2)cc1
InChIInChI=1S/C24H31NO5S/c1-18-9-11-21(12-10-18)31(26,27)25-15-20(23-22(16-25)29-24(2,3)30-23)13-14-28-17-19-7-5-4-6-8-19/h4-12,20,22-23H,13-17H2,1-3H3/t20-,22-,23+/m1/s1
InChIKeyKUYIHOVWQNJUIQ-MZYLBHOOSA-N
XLogP3.74
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-7-(2-phenylmethoxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine with MolForge

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Related Compounds

[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyethyl)aziridin-2-yl]methanol
CID 102469621
1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxypropyl)piperidine
CID 162402953
(3aS,6R,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-4-oxo-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-6-carboxylic acid
CID 11236871
(2R)-1-(4-methylphenyl)sulfonyl-2-(3-phenylmethoxypropyl)piperidine
CID 134838395
[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate
CID 10044796
benzyl (3aS,4S,6aR)-2,2-dimethyl-4-(4-methylsulfonyloxybutyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11069963
(1R,6R)-3-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene
CID 44607494
[(3aS,5R,6aS)-2,2-dimethyl-3a-(4-phenylmethoxybutyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 11081484
methyl (4R,4aR,8aS)-2-(4-methylphenyl)sulfonyl-3-oxo-4-(11-phenylmethoxyundecyl)-4a,5,8,8a-tetrahydro-1H-isoquinoline-4-carboxylate
CID 46944291
[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992
N-[(Z)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 45378579
benzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate
CID 166448326

Frequently Asked Questions

What is the IUPAC name of (3aR,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-7-(2-phenylmethoxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine?
The IUPAC name of (3aR,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-7-(2-phenylmethoxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine (CID 15519452) is (3aR,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-7-(2-phenylmethoxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine.
What is the SMILES notation for (3aR,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-7-(2-phenylmethoxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine?
The canonical SMILES for (3aR,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-7-(2-phenylmethoxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine is Cc1ccc(S(=O)(=O)N2C[C@@H](CCOCc3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3C2)cc1.
What is the InChIKey of (3aR,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-7-(2-phenylmethoxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine?
The InChIKey is KUYIHOVWQNJUIQ-MZYLBHOOSA-N. The full InChI is InChI=1S/C24H31NO5S/c1-18-9-11-21(12-10-18)31(26,27)25-15-20(23-22(16-25)29-24(2,3)30-23)13-14-28-17-19-7-5-4-6-8-19/h4-12,20,22-23H,13-17H2,1-3H3/t20-,22-,23+/m1/s1.
What are the key properties of (3aR,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-7-(2-phenylmethoxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine?
(3aR,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-7-(2-phenylmethoxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine has a molecular weight of 445.58 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-7-(2-phenylmethoxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine is sourced from PubChem (CID 15519452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).