4-[4-(4-chlorophenyl)-2-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide

C22H20ClN3O4S2 — CID 71737163

IUPAC4-[4-(4-chlorophenyl)-2-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2sc(C(=O)N3C4CCC3COC4)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H20ClN3O4S2/c23-15-5-1-13(2-6-15)19-20(14-3-9-18(10-4-14)32(24,28)29)31-21(25-19)22(27)26-16-7-8-17(26)12-30-11-16/h1-6,9-10,16-17H,7-8,11-12H2,(H2,24,28,29)
InChIKeyYRBJUBCAOVBLRM-UHFFFAOYSA-N
MW490.01 g/mol
LogP3.78
Rot. Bonds4

About 4-[4-(4-chlorophenyl)-2-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide

4-[4-(4-chlorophenyl)-2-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide (PubChem CID 71737163) has the molecular formula C22H20ClN3O4S2 and a molecular weight of 490.01 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-2-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-2-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide
PubChem CID71737163
Molecular FormulaC22H20ClN3O4S2
Molecular Weight490.01 g/mol
Exact Mass489.06
IUPAC Name4-[4-(4-chlorophenyl)-2-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2sc(C(=O)N3C4CCC3COC4)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H20ClN3O4S2/c23-15-5-1-13(2-6-15)19-20(14-3-9-18(10-4-14)32(24,28)29)31-21(25-19)22(27)26-16-7-8-17(26)12-30-11-16/h1-6,9-10,16-17H,7-8,11-12H2,(H2,24,28,29)
InChIKeyYRBJUBCAOVBLRM-UHFFFAOYSA-N
XLogP3.78
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.01
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-2-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(4-chlorophenyl)-2-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide (CID 71737163) is 4-[4-(4-chlorophenyl)-2-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-2-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(4-chlorophenyl)-2-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2sc(C(=O)N3C4CCC3COC4)nc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-2-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide?
The InChIKey is YRBJUBCAOVBLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4S2/c23-15-5-1-13(2-6-15)19-20(14-3-9-18(10-4-14)32(24,28)29)31-21(25-19)22(27)26-16-7-8-17(26)12-30-11-16/h1-6,9-10,16-17H,7-8,11-12H2,(H2,24,28,29).
What are the key properties of 4-[4-(4-chlorophenyl)-2-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide?
4-[4-(4-chlorophenyl)-2-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide has a molecular weight of 490.01 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-2-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 71737163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).