(1R,5S,6S)-N-(cyclopropylmethyl)-3-(4-fluorophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

C17H21FN2O4S — CID 97404456

IUPAC(1R,5S,6S)-N-(cyclopropylmethyl)-3-(4-fluorophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESO=C(NCC1CC1)[C@H]1C[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@H]1O2
InChIInChI=1S/C17H21FN2O4S/c18-12-3-5-14(6-4-12)25(22,23)20-9-13-7-15(16(10-20)24-13)17(21)19-8-11-1-2-11/h3-6,11,13,15-16H,1-2,7-10H2,(H,19,21)/t13-,15+,16-/m1/s1
InChIKeyXHXONBCCZKHINM-VNQPRFMTSA-N
MW368.43 g/mol
LogP1.13
Rot. Bonds5

About (1R,5S,6S)-N-(cyclopropylmethyl)-3-(4-fluorophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

(1R,5S,6S)-N-(cyclopropylmethyl)-3-(4-fluorophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 97404456) has the molecular formula C17H21FN2O4S and a molecular weight of 368.43 g/mol. Its IUPAC name is (1R,5S,6S)-N-(cyclopropylmethyl)-3-(4-fluorophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1R,5S,6S)-N-(cyclopropylmethyl)-3-(4-fluorophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID97404456
Molecular FormulaC17H21FN2O4S
Molecular Weight368.43 g/mol
Exact Mass368.12
IUPAC Name(1R,5S,6S)-N-(cyclopropylmethyl)-3-(4-fluorophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESO=C(NCC1CC1)[C@H]1C[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@H]1O2
InChIInChI=1S/C17H21FN2O4S/c18-12-3-5-14(6-4-12)25(22,23)20-9-13-7-15(16(10-20)24-13)17(21)19-8-11-1-2-11/h3-6,11,13,15-16H,1-2,7-10H2,(H,19,21)/t13-,15+,16-/m1/s1
InChIKeyXHXONBCCZKHINM-VNQPRFMTSA-N
XLogP1.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 2921284
1-(benzenesulfonyl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 2921460
1-[(4-fluorophenyl)sulfonyl]-N-(tetrahydro-2-furanylmethyl)-3-piperidinecarboxamide
CID 2967961
(1S,5R,6S)-3-(3-methylphenyl)sulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155539530
(1S,5R,6S)-3-(benzenesulfonyl)-N-cyclobutyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155540272
(1S,5R,6S)-N-benzyl-3-cyclopropylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155541101
(1S,5R,6S)-N-benzyl-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155548505
(1S,5R,6S)-3-benzylsulfonyl-N-(cyclopropylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155551553
(1S,5R,6S)-3-(benzenesulfonyl)-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155558773
(1S,5R,6S)-N,N-dimethyl-3-(3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155561758
(1S,5R,6S)-N-(cyclopropylmethyl)-3-(3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155566470
(1S,5R,6S)-N-cyclobutyl-3-(3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155566537

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-N-(cyclopropylmethyl)-3-(4-fluorophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1R,5S,6S)-N-(cyclopropylmethyl)-3-(4-fluorophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 97404456) is (1R,5S,6S)-N-(cyclopropylmethyl)-3-(4-fluorophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1R,5S,6S)-N-(cyclopropylmethyl)-3-(4-fluorophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1R,5S,6S)-N-(cyclopropylmethyl)-3-(4-fluorophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is O=C(NCC1CC1)[C@H]1C[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@H]1O2.
What is the InChIKey of (1R,5S,6S)-N-(cyclopropylmethyl)-3-(4-fluorophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is XHXONBCCZKHINM-VNQPRFMTSA-N. The full InChI is InChI=1S/C17H21FN2O4S/c18-12-3-5-14(6-4-12)25(22,23)20-9-13-7-15(16(10-20)24-13)17(21)19-8-11-1-2-11/h3-6,11,13,15-16H,1-2,7-10H2,(H,19,21)/t13-,15+,16-/m1/s1.
What are the key properties of (1R,5S,6S)-N-(cyclopropylmethyl)-3-(4-fluorophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1R,5S,6S)-N-(cyclopropylmethyl)-3-(4-fluorophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 368.43 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S)-N-(cyclopropylmethyl)-3-(4-fluorophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 97404456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).