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

C17H13Cl2N3O3S — CID 130448259

IUPAC4-[(1S,3S)-2,2-dichloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclopropyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc([C@@H]2[C@@H](c3nc(-c4ccccc4)no3)C2(Cl)Cl)cc1
InChIInChI=1S/C17H13Cl2N3O3S/c18-17(19)13(10-6-8-12(9-7-10)26(20,23)24)14(17)16-21-15(22-25-16)11-4-2-1-3-5-11/h1-9,13-14H,(H2,20,23,24)/t13-,14+/m1/s1
InChIKeyLDJWBCDVUIPZMP-KGLIPLIRSA-N
MW410.28 g/mol
LogP3.44
Rot. Bonds4

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

4-[(1S,3S)-2,2-dichloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclopropyl]benzenesulfonamide (PubChem CID 130448259) has the molecular formula C17H13Cl2N3O3S and a molecular weight of 410.28 g/mol. Its IUPAC name is 4-[(1S,3S)-2,2-dichloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1S,3S)-2,2-dichloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclopropyl]benzenesulfonamide
PubChem CID130448259
Molecular FormulaC17H13Cl2N3O3S
Molecular Weight410.28 g/mol
Exact Mass409.01
IUPAC Name4-[(1S,3S)-2,2-dichloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclopropyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc([C@@H]2[C@@H](c3nc(-c4ccccc4)no3)C2(Cl)Cl)cc1
InChIInChI=1S/C17H13Cl2N3O3S/c18-17(19)13(10-6-8-12(9-7-10)26(20,23)24)14(17)16-21-15(22-25-16)11-4-2-1-3-5-11/h1-9,13-14H,(H2,20,23,24)/t13-,14+/m1/s1
InChIKeyLDJWBCDVUIPZMP-KGLIPLIRSA-N
XLogP3.44
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)spiro[2.4]heptan-1-yl]benzenesulfonamide
CID 130448721
4-[(1R,3R)-2,2-dimethyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclopropyl]-3-fluorobenzenesulfonamide
CID 130448699
4-[(1S,3S)-2,2-dimethyl-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)cyclopropyl]benzenesulfonamide
CID 130448299
4-[(1R,3R)-3-[3-(5-fluoro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 130448161
5-(2,2-dichloro-3-propan-2-ylcyclopropyl)-3-phenyl-1,2,4-oxadiazole
CID 130466736
4-[(1S,3S)-2,2-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]benzenesulfonamide
CID 130448243
4-[(1S,3S)-2,2-dimethyl-3-[3-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide
CID 130448218
4-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 136535361
4-[(1S,3S)-3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 130448696
5-[(1R,2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclopropyl]pyridine-2-sulfonamide
CID 151827727
5-[2-(4-chlorophenyl)cyclopropyl]-3-phenyl-1,2,4-oxadiazole
CID 19324469
4-[(1R,2R)-2-[3-(5-fluoro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide
CID 130448621

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3S)-2,2-dichloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclopropyl]benzenesulfonamide?
The IUPAC name of 4-[(1S,3S)-2,2-dichloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclopropyl]benzenesulfonamide (CID 130448259) is 4-[(1S,3S)-2,2-dichloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclopropyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1S,3S)-2,2-dichloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclopropyl]benzenesulfonamide?
The canonical SMILES for 4-[(1S,3S)-2,2-dichloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclopropyl]benzenesulfonamide is NS(=O)(=O)c1ccc([C@@H]2[C@@H](c3nc(-c4ccccc4)no3)C2(Cl)Cl)cc1.
What is the InChIKey of 4-[(1S,3S)-2,2-dichloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclopropyl]benzenesulfonamide?
The InChIKey is LDJWBCDVUIPZMP-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H13Cl2N3O3S/c18-17(19)13(10-6-8-12(9-7-10)26(20,23)24)14(17)16-21-15(22-25-16)11-4-2-1-3-5-11/h1-9,13-14H,(H2,20,23,24)/t13-,14+/m1/s1.
What are the key properties of 4-[(1S,3S)-2,2-dichloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclopropyl]benzenesulfonamide?
4-[(1S,3S)-2,2-dichloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclopropyl]benzenesulfonamide has a molecular weight of 410.28 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3S)-2,2-dichloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclopropyl]benzenesulfonamide is sourced from PubChem (CID 130448259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).