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

C18H11ClFN3O2S2 — CID 53363353

IUPACN-[5-(1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3ncsc3c2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C18H11ClFN3O2S2/c19-18-16(23-27(24,25)14-4-2-13(20)3-5-14)7-12(9-21-18)11-1-6-15-17(8-11)26-10-22-15/h1-10,23H
InChIKeyKUFZSPXXONLZCF-UHFFFAOYSA-N
MW419.89 g/mol
LogP4.95
Rot. Bonds4

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

N-[5-(1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 53363353) has the molecular formula C18H11ClFN3O2S2 and a molecular weight of 419.89 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID53363353
Molecular FormulaC18H11ClFN3O2S2
Molecular Weight419.89 g/mol
Exact Mass419.00
IUPAC NameN-[5-(1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3ncsc3c2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C18H11ClFN3O2S2/c19-18-16(23-27(24,25)14-4-2-13(20)3-5-14)7-12(9-21-18)11-1-6-15-17(8-11)26-10-22-15/h1-10,23H
InChIKeyKUFZSPXXONLZCF-UHFFFAOYSA-N
XLogP4.95
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 54.95
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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Related Compounds

N-[6-[6-Chloro-5-[[(4-fluorophenyl)sulfonyl]amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 50990924
N-[6-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 44623107
n-(6-(6-Chloro-5-(3-(trifluoromethyl)phenylsulfonamido)pyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 51354879
n-(6-(6-Chloro-5-(4-(trifluoromethyl)phenylsulfonamido)pyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 51354880
n-(6-(6-Chloro-5-(3-chlorophenylsulfonamido)pyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 51354882
N-(6-(6-chloro-5-(4-chlorophenylsulfonamido)pyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 51354883
n-(6-(5-(3-Tert-butylphenylsulfonamido)-6-chloropyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 51355171
N-(6-(6-Chloro-5-(4-tert-butylphenylsulfonamido)pyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 51355172
N-[6-[6-chloro-5-[[2-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 51354878
N-[6-[6-chloro-5-[(2-chlorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 51354881
N-[6-[6-chloro-5-[(2-fluorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 51355173
2-(4-Chloro-benzenesulfonyl)-3-(4-chloro-phenyl)-thieno[2,3-b]pyridin-5-ylamine
CID 24899575

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[5-(1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 53363353) is N-[5-(1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[5-(1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[5-(1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide is O=S(=O)(Nc1cc(-c2ccc3ncsc3c2)cnc1Cl)c1ccc(F)cc1.
What is the InChIKey of N-[5-(1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is KUFZSPXXONLZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFN3O2S2/c19-18-16(23-27(24,25)14-4-2-13(20)3-5-14)7-12(9-21-18)11-1-6-15-17(8-11)26-10-22-15/h1-10,23H.
What are the key properties of N-[5-(1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[5-(1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 419.89 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 53363353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).