[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-chlorothiophen-2-yl)methanone

C18H18ClNO3S2 — CID 71808946

IUPAC[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-chlorothiophen-2-yl)methanone
SMILESO=C(c1ccc(Cl)s1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C18H18ClNO3S2/c19-17-9-8-16(24-17)18(21)20-12-6-7-13(20)11-15(10-12)25(22,23)14-4-2-1-3-5-14/h1-5,8-9,12-13,15H,6-7,10-11H2
InChIKeyFPLOQDGHQIWQPZ-UHFFFAOYSA-N
MW395.93 g/mol
LogP4.01
Rot. Bonds3

About [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-chlorothiophen-2-yl)methanone

[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-chlorothiophen-2-yl)methanone (PubChem CID 71808946) has the molecular formula C18H18ClNO3S2 and a molecular weight of 395.93 g/mol. Its IUPAC name is [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-chlorothiophen-2-yl)methanone.

Molecular Properties

Compound Name[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-chlorothiophen-2-yl)methanone
PubChem CID71808946
Molecular FormulaC18H18ClNO3S2
Molecular Weight395.93 g/mol
Exact Mass395.04
IUPAC Name[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-chlorothiophen-2-yl)methanone
SMILESO=C(c1ccc(Cl)s1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C18H18ClNO3S2/c19-17-9-8-16(24-17)18(21)20-12-6-7-13(20)11-15(10-12)25(22,23)14-4-2-1-3-5-14/h1-5,8-9,12-13,15H,6-7,10-11H2
InChIKeyFPLOQDGHQIWQPZ-UHFFFAOYSA-N
XLogP4.01
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-chlorothiophen-2-yl)methanone with MolForge

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Related Compounds

3-chloro-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(thiophen-2-ylmethyl)benzamide
CID 662244
4-chloro-N-(1,1-dioxidotetrahydro-3-thienyl)-N-(2-thienylmethyl)benzamide
CID 2944957
(2E)-3-(2-chlorophenyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 5836293
[4-(Benzenesulfonyl)piperazin-1-yl]-(5-chlorothiophen-2-yl)methanone
CID 1246600
N-(3-chlorobenzyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)thiophene-2-carboxamide
CID 662573
{4-[(5-Chlorothiophen-2-yl)sulfonyl]piperazin-1-yl}(5-ethylthiophen-2-yl)methanone
CID 2971243
N-(4-chlorobenzyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)thiophene-2-carboxamide
CID 3839356
[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-(5-chlorothiophen-2-yl)methanone
CID 9440850
(2E)-3-(4-chlorophenyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 6159011
5-chloro-N-cyclopropyl-N-(1-methylsulfonylpropan-2-yl)thiophene-2-carboxamide
CID 72136040
(4-((4-Chlorophenyl)sulfonyl)piperazin-1-yl)(thiophen-2-yl)methanone
CID 1147957
5-chloro-N-(2-(1-(thiophen-2-ylsulfonyl)piperidin-2-yl)ethyl)thiophene-2-carboxamide
CID 49747419

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-chlorothiophen-2-yl)methanone?
The IUPAC name of [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-chlorothiophen-2-yl)methanone (CID 71808946) is [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-chlorothiophen-2-yl)methanone.
What is the SMILES notation for [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-chlorothiophen-2-yl)methanone?
The canonical SMILES for [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-chlorothiophen-2-yl)methanone is O=C(c1ccc(Cl)s1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-chlorothiophen-2-yl)methanone?
The InChIKey is FPLOQDGHQIWQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S2/c19-17-9-8-16(24-17)18(21)20-12-6-7-13(20)11-15(10-12)25(22,23)14-4-2-1-3-5-14/h1-5,8-9,12-13,15H,6-7,10-11H2.
What are the key properties of [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-chlorothiophen-2-yl)methanone?
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-chlorothiophen-2-yl)methanone has a molecular weight of 395.93 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-chlorothiophen-2-yl)methanone is sourced from PubChem (CID 71808946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).