N-[5-(2-amino-1,3-benzoxazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide

C18H12ClFN4O3S — CID 53387573

IUPACN-[5-(2-amino-1,3-benzoxazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESNc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2o1
InChIInChI=1S/C18H12ClFN4O3S/c19-17-15(24-28(25,26)13-4-2-12(20)3-5-13)7-11(9-22-17)10-1-6-14-16(8-10)27-18(21)23-14/h1-9,24H,(H2,21,23)
InChIKeySMTOUMSBNIEJMF-UHFFFAOYSA-N
MW418.84 g/mol
LogP4.07
Rot. Bonds4

About N-[5-(2-amino-1,3-benzoxazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide

N-[5-(2-amino-1,3-benzoxazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 53387573) has the molecular formula C18H12ClFN4O3S and a molecular weight of 418.84 g/mol. Its IUPAC name is N-[5-(2-amino-1,3-benzoxazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(2-amino-1,3-benzoxazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID53387573
Molecular FormulaC18H12ClFN4O3S
Molecular Weight418.84 g/mol
Exact Mass418.03
IUPAC NameN-[5-(2-amino-1,3-benzoxazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESNc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2o1
InChIInChI=1S/C18H12ClFN4O3S/c19-17-15(24-28(25,26)13-4-2-12(20)3-5-13)7-11(9-22-17)10-1-6-14-16(8-10)27-18(21)23-14/h1-9,24H,(H2,21,23)
InChIKeySMTOUMSBNIEJMF-UHFFFAOYSA-N
XLogP4.07
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.84
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[5-(2-amino-1,3-benzoxazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[5-(2-amino-1,3-benzoxazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 53387573) is N-[5-(2-amino-1,3-benzoxazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[5-(2-amino-1,3-benzoxazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[5-(2-amino-1,3-benzoxazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide is Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2o1.
What is the InChIKey of N-[5-(2-amino-1,3-benzoxazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is SMTOUMSBNIEJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN4O3S/c19-17-15(24-28(25,26)13-4-2-12(20)3-5-13)7-11(9-22-17)10-1-6-14-16(8-10)27-18(21)23-14/h1-9,24H,(H2,21,23).
What are the key properties of N-[5-(2-amino-1,3-benzoxazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[5-(2-amino-1,3-benzoxazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 418.84 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-amino-1,3-benzoxazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 53387573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).