[(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

C24H27F3N2O10S2 — CID 87821884

IUPAC[(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
SMILESCOc1ccc(S(=O)(=O)N2C[C@H](OS(=O)(=O)C(F)(F)F)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2C(=O)NOCc2ccccc2)cc1
InChIInChI=1S/C24H27F3N2O10S2/c1-23(2)37-20-18(39-41(33,34)24(25,26)27)13-29(40(31,32)17-11-9-16(35-3)10-12-17)19(21(20)38-23)22(30)28-36-14-15-7-5-4-6-8-15/h4-12,18-21H,13-14H2,1-3H3,(H,28,30)/t18-,19+,20-,21+/m0/s1
InChIKeyFLFMNNNNERQIIB-JSXRDJHFSA-N
MW624.61 g/mol
LogP2.07
Rot. Bonds9

About [(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

[(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 (PubChem CID 87821884) has the molecular formula C24H27F3N2O10S2 and a molecular weight of 624.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID87821884
Molecular FormulaC24H27F3N2O10S2
Molecular Weight624.61 g/mol
Exact Mass624.11
IUPAC Name[(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
SMILESCOc1ccc(S(=O)(=O)N2C[C@H](OS(=O)(=O)C(F)(F)F)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2C(=O)NOCc2ccccc2)cc1
InChIInChI=1S/C24H27F3N2O10S2/c1-23(2)37-20-18(39-41(33,34)24(25,26)27)13-29(40(31,32)17-11-9-16(35-3)10-12-17)19(21(20)38-23)22(30)28-36-14-15-7-5-4-6-8-15/h4-12,18-21H,13-14H2,1-3H3,(H,28,30)/t18-,19+,20-,21+/m0/s1
InChIKeyFLFMNNNNERQIIB-JSXRDJHFSA-N
XLogP2.07
TPSA146.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.61
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(S(=O)(=O)N2C[C@H](OS(=O)(=O)C(F)(F)F)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2C(=O)NOCc2ccccc2)cc1.
What is the InChIKey of [(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?
The InChIKey is FLFMNNNNERQIIB-JSXRDJHFSA-N. The full InChI is InChI=1S/C24H27F3N2O10S2/c1-23(2)37-20-18(39-41(33,34)24(25,26)27)13-29(40(31,32)17-11-9-16(35-3)10-12-17)19(21(20)38-23)22(30)28-36-14-15-7-5-4-6-8-15/h4-12,18-21H,13-14H2,1-3H3,(H,28,30)/t18-,19+,20-,21+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 624.61 g/mol, XLogP of 2.07, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 87821884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).