4-[(1S,2S)-2-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide

C18H16ClN3O4S — CID 130448190

IUPAC4-[(1S,2S)-2-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide
SMILESCOc1ccc(Cl)cc1-c1noc([C@H]2C[C@@H]2c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C18H16ClN3O4S/c1-25-16-7-4-11(19)8-15(16)17-21-18(26-22-17)14-9-13(14)10-2-5-12(6-3-10)27(20,23)24/h2-8,13-14H,9H2,1H3,(H2,20,23,24)/t13-,14+/m1/s1
InChIKeyCPQHXRYXVBBHHV-KGLIPLIRSA-N
MW405.86 g/mol
LogP3.32
Rot. Bonds5

About 4-[(1S,2S)-2-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide

4-[(1S,2S)-2-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide (PubChem CID 130448190) has the molecular formula C18H16ClN3O4S and a molecular weight of 405.86 g/mol. Its IUPAC name is 4-[(1S,2S)-2-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1S,2S)-2-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide
PubChem CID130448190
Molecular FormulaC18H16ClN3O4S
Molecular Weight405.86 g/mol
Exact Mass405.06
IUPAC Name4-[(1S,2S)-2-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide
SMILESCOc1ccc(Cl)cc1-c1noc([C@H]2C[C@@H]2c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C18H16ClN3O4S/c1-25-16-7-4-11(19)8-15(16)17-21-18(26-22-17)14-9-13(14)10-2-5-12(6-3-10)27(20,23)24/h2-8,13-14H,9H2,1H3,(H2,20,23,24)/t13-,14+/m1/s1
InChIKeyCPQHXRYXVBBHHV-KGLIPLIRSA-N
XLogP3.32
TPSA108.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(1R,2R)-2-[3-(5-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide
CID 130466695
3-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-4-methoxybenzenesulfonamide
CID 50747537
2-[(1S,3S)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]-1,3-thiazole-5-sulfonamide
CID 150236005
4-[(1R,2R)-2-[3-(5-fluoro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide
CID 130448621
3-(5-chloro-2-methoxyphenyl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 102538095
N-[(1S,3S)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 162346144
1-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 19332731
5-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 121096938
4-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 106819954
5-[2-(4-chlorophenyl)cyclopropyl]-3-phenyl-1,2,4-oxadiazole
CID 19324469
4-[(1S,3S)-3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 130448696
3-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine
CID 106819970

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S)-2-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide?
The IUPAC name of 4-[(1S,2S)-2-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide (CID 130448190) is 4-[(1S,2S)-2-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1S,2S)-2-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide?
The canonical SMILES for 4-[(1S,2S)-2-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide is COc1ccc(Cl)cc1-c1noc([C@H]2C[C@@H]2c2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of 4-[(1S,2S)-2-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide?
The InChIKey is CPQHXRYXVBBHHV-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H16ClN3O4S/c1-25-16-7-4-11(19)8-15(16)17-21-18(26-22-17)14-9-13(14)10-2-5-12(6-3-10)27(20,23)24/h2-8,13-14H,9H2,1H3,(H2,20,23,24)/t13-,14+/m1/s1.
What are the key properties of 4-[(1S,2S)-2-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide?
4-[(1S,2S)-2-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide has a molecular weight of 405.86 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S)-2-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide is sourced from PubChem (CID 130448190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).