N-[5-(2-amino-3H-benzimidazol-5-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide

C18H13ClFN5O2S — CID 53387571

IUPACN-[5-(2-amino-3H-benzimidazol-5-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESNc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2[nH]1
InChIInChI=1S/C18H13ClFN5O2S/c19-17-16(25-28(26,27)13-4-2-12(20)3-5-13)8-11(9-22-17)10-1-6-14-15(7-10)24-18(21)23-14/h1-9,25H,(H3,21,23,24)
InChIKeyPVWVKEGLRZSIHY-UHFFFAOYSA-N
MW417.85 g/mol
LogP3.80
Rot. Bonds4

About N-[5-(2-amino-3H-benzimidazol-5-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide

N-[5-(2-amino-3H-benzimidazol-5-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 53387571) has the molecular formula C18H13ClFN5O2S and a molecular weight of 417.85 g/mol. Its IUPAC name is N-[5-(2-amino-3H-benzimidazol-5-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(2-amino-3H-benzimidazol-5-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID53387571
Molecular FormulaC18H13ClFN5O2S
Molecular Weight417.85 g/mol
Exact Mass417.05
IUPAC NameN-[5-(2-amino-3H-benzimidazol-5-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESNc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2[nH]1
InChIInChI=1S/C18H13ClFN5O2S/c19-17-16(25-28(26,27)13-4-2-12(20)3-5-13)8-11(9-22-17)10-1-6-14-15(7-10)24-18(21)23-14/h1-9,25H,(H3,21,23,24)
InChIKeyPVWVKEGLRZSIHY-UHFFFAOYSA-N
XLogP3.80
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 53.80
H-Bond Donors ≤ 53
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-[5-(2-amino-3H-benzimidazol-5-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[5-(2-amino-3H-benzimidazol-5-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 53387571) is N-[5-(2-amino-3H-benzimidazol-5-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[5-(2-amino-3H-benzimidazol-5-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[5-(2-amino-3H-benzimidazol-5-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide is Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2[nH]1.
What is the InChIKey of N-[5-(2-amino-3H-benzimidazol-5-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is PVWVKEGLRZSIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN5O2S/c19-17-16(25-28(26,27)13-4-2-12(20)3-5-13)8-11(9-22-17)10-1-6-14-15(7-10)24-18(21)23-14/h1-9,25H,(H3,21,23,24).
What are the key properties of N-[5-(2-amino-3H-benzimidazol-5-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[5-(2-amino-3H-benzimidazol-5-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 417.85 g/mol, XLogP of 3.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-amino-3H-benzimidazol-5-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 53387571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).