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

C18H12ClFN4O2S2 — CID 56682067

IUPACN-[5-(2-amino-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESNc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2s1
InChIInChI=1S/C18H12ClFN4O2S2/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)
InChIKeyNCRYSHBHDZWERB-UHFFFAOYSA-N
MW434.91 g/mol
LogP4.53
Rot. Bonds4

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

N-[5-(2-amino-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 56682067) has the molecular formula C18H12ClFN4O2S2 and a molecular weight of 434.91 g/mol. Its IUPAC name is N-[5-(2-amino-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(2-amino-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID56682067
Molecular FormulaC18H12ClFN4O2S2
Molecular Weight434.91 g/mol
Exact Mass434.01
IUPAC NameN-[5-(2-amino-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESNc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2s1
InChIInChI=1S/C18H12ClFN4O2S2/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)
InChIKeyNCRYSHBHDZWERB-UHFFFAOYSA-N
XLogP4.53
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.91
LogP ≤ 54.53
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-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[5-(2-amino-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 56682067) is N-[5-(2-amino-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[5-(2-amino-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[5-(2-amino-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide is Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2s1.
What is the InChIKey of N-[5-(2-amino-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is NCRYSHBHDZWERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN4O2S2/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-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[5-(2-amino-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 434.91 g/mol, XLogP of 4.53, 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-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 56682067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).