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

C16H22N2O4S — CID 155561758

IUPAC(1S,5R,6S)-N,N-dimethyl-3-(3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCc1cccc(S(=O)(=O)N2C[C@@H]3C[C@H](C(=O)N(C)C)[C@H](C2)O3)c1
InChIInChI=1S/C16H22N2O4S/c1-11-5-4-6-13(7-11)23(20,21)18-9-12-8-14(15(10-18)22-12)16(19)17(2)3/h4-7,12,14-15H,8-10H2,1-3H3/t12-,14-,15-/m0/s1
InChIKeyXULXWPVZFLXZMG-QEJZJMRPSA-N
MW338.43 g/mol
LogP0.86
Rot. Bonds3

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

(1S,5R,6S)-N,N-dimethyl-3-(3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 155561758) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is (1S,5R,6S)-N,N-dimethyl-3-(3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R,6S)-N,N-dimethyl-3-(3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID155561758
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name(1S,5R,6S)-N,N-dimethyl-3-(3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCc1cccc(S(=O)(=O)N2C[C@@H]3C[C@H](C(=O)N(C)C)[C@H](C2)O3)c1
InChIInChI=1S/C16H22N2O4S/c1-11-5-4-6-13(7-11)23(20,21)18-9-12-8-14(15(10-18)22-12)16(19)17(2)3/h4-7,12,14-15H,8-10H2,1-3H3/t12-,14-,15-/m0/s1
InChIKeyXULXWPVZFLXZMG-QEJZJMRPSA-N
XLogP0.86
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-N,N-dimethyl-3-(3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,5R,6S)-N,N-dimethyl-3-(3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 155561758) is (1S,5R,6S)-N,N-dimethyl-3-(3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1S,5R,6S)-N,N-dimethyl-3-(3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,5R,6S)-N,N-dimethyl-3-(3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is Cc1cccc(S(=O)(=O)N2C[C@@H]3C[C@H](C(=O)N(C)C)[C@H](C2)O3)c1.
What is the InChIKey of (1S,5R,6S)-N,N-dimethyl-3-(3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is XULXWPVZFLXZMG-QEJZJMRPSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-11-5-4-6-13(7-11)23(20,21)18-9-12-8-14(15(10-18)22-12)16(19)17(2)3/h4-7,12,14-15H,8-10H2,1-3H3/t12-,14-,15-/m0/s1.
What are the key properties of (1S,5R,6S)-N,N-dimethyl-3-(3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,5R,6S)-N,N-dimethyl-3-(3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 338.43 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-N,N-dimethyl-3-(3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 155561758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).