(1S,5R,6S)-3-(3-methylphenyl)sulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

C18H26N2O4S — CID 155539530

IUPAC(1S,5R,6S)-3-(3-methylphenyl)sulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCc1cccc(S(=O)(=O)N2C[C@@H]3C[C@H](C(=O)NCC(C)C)[C@H](C2)O3)c1
InChIInChI=1S/C18H26N2O4S/c1-12(2)9-19-18(21)16-8-14-10-20(11-17(16)24-14)25(22,23)15-6-4-5-13(3)7-15/h4-7,12,14,16-17H,8-11H2,1-3H3,(H,19,21)/t14-,16-,17-/m0/s1
InChIKeyQVKRSMINCKGNCO-XIRDDKMYSA-N
MW366.48 g/mol
LogP1.55
Rot. Bonds5

About (1S,5R,6S)-3-(3-methylphenyl)sulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

(1S,5R,6S)-3-(3-methylphenyl)sulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 155539530) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is (1S,5R,6S)-3-(3-methylphenyl)sulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R,6S)-3-(3-methylphenyl)sulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID155539530
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name(1S,5R,6S)-3-(3-methylphenyl)sulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCc1cccc(S(=O)(=O)N2C[C@@H]3C[C@H](C(=O)NCC(C)C)[C@H](C2)O3)c1
InChIInChI=1S/C18H26N2O4S/c1-12(2)9-19-18(21)16-8-14-10-20(11-17(16)24-14)25(22,23)15-6-4-5-13(3)7-15/h4-7,12,14,16-17H,8-11H2,1-3H3,(H,19,21)/t14-,16-,17-/m0/s1
InChIKeyQVKRSMINCKGNCO-XIRDDKMYSA-N
XLogP1.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-3-(3-methylphenyl)sulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,5R,6S)-3-(3-methylphenyl)sulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 155539530) is (1S,5R,6S)-3-(3-methylphenyl)sulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1S,5R,6S)-3-(3-methylphenyl)sulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,5R,6S)-3-(3-methylphenyl)sulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is Cc1cccc(S(=O)(=O)N2C[C@@H]3C[C@H](C(=O)NCC(C)C)[C@H](C2)O3)c1.
What is the InChIKey of (1S,5R,6S)-3-(3-methylphenyl)sulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is QVKRSMINCKGNCO-XIRDDKMYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-12(2)9-19-18(21)16-8-14-10-20(11-17(16)24-14)25(22,23)15-6-4-5-13(3)7-15/h4-7,12,14,16-17H,8-11H2,1-3H3,(H,19,21)/t14-,16-,17-/m0/s1.
What are the key properties of (1S,5R,6S)-3-(3-methylphenyl)sulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,5R,6S)-3-(3-methylphenyl)sulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 366.48 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-3-(3-methylphenyl)sulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 155539530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).