N-[(1R)-1-[4-(2-chloro-5-fluoro-3-pyridinyl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C18H17ClFN3O3S — CID 53313348

IUPACN-[(1R)-1-[4-(2-chloro-5-fluoro-3-pyridinyl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)N[C@H](C)c1ccc(-c2cc(F)cnc2Cl)cc1
InChIInChI=1S/C18H17ClFN3O3S/c1-10(23-27(24,25)17-11(2)22-26-12(17)3)13-4-6-14(7-5-13)16-8-15(20)9-21-18(16)19/h4-10,23H,1-3H3/t10-/m1/s1
InChIKeyUOZIRTCHSJAAOG-SNVBAGLBSA-N
MW409.87 g/mol
LogP4.19
Rot. Bonds5

About N-[(1R)-1-[4-(2-chloro-5-fluoro-3-pyridinyl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[(1R)-1-[4-(2-chloro-5-fluoro-3-pyridinyl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 53313348) has the molecular formula C18H17ClFN3O3S and a molecular weight of 409.87 g/mol. Its IUPAC name is N-[(1R)-1-[4-(2-chloro-5-fluoro-3-pyridinyl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-(2-chloro-5-fluoro-3-pyridinyl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
PubChem CID53313348
Molecular FormulaC18H17ClFN3O3S
Molecular Weight409.87 g/mol
Exact Mass409.07
IUPAC NameN-[(1R)-1-[4-(2-chloro-5-fluoro-3-pyridinyl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)N[C@H](C)c1ccc(-c2cc(F)cnc2Cl)cc1
InChIInChI=1S/C18H17ClFN3O3S/c1-10(23-27(24,25)17-11(2)22-26-12(17)3)13-4-6-14(7-5-13)16-8-15(20)9-21-18(16)19/h4-10,23H,1-3H3/t10-/m1/s1
InChIKeyUOZIRTCHSJAAOG-SNVBAGLBSA-N
XLogP4.19
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-(2-chloro-5-fluoro-3-pyridinyl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[(1R)-1-[4-(2-chloro-5-fluoro-3-pyridinyl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 53313348) is N-[(1R)-1-[4-(2-chloro-5-fluoro-3-pyridinyl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[(1R)-1-[4-(2-chloro-5-fluoro-3-pyridinyl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[(1R)-1-[4-(2-chloro-5-fluoro-3-pyridinyl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)N[C@H](C)c1ccc(-c2cc(F)cnc2Cl)cc1.
What is the InChIKey of N-[(1R)-1-[4-(2-chloro-5-fluoro-3-pyridinyl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is UOZIRTCHSJAAOG-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H17ClFN3O3S/c1-10(23-27(24,25)17-11(2)22-26-12(17)3)13-4-6-14(7-5-13)16-8-15(20)9-21-18(16)19/h4-10,23H,1-3H3/t10-/m1/s1.
What are the key properties of N-[(1R)-1-[4-(2-chloro-5-fluoro-3-pyridinyl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
N-[(1R)-1-[4-(2-chloro-5-fluoro-3-pyridinyl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 409.87 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-(2-chloro-5-fluoro-3-pyridinyl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 53313348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).