N-[5-chloro-2-(pyridin-1-ium-3-ylmethylsulfonyl)phenyl]-1-benzofuran-2-sulfonamide hydroxide

C20H17ClN2O6S2 — CID 159925690

IUPACN-[5-chloro-2-(pyridin-1-ium-3-ylmethylsulfonyl)phenyl]-1-benzofuran-2-sulfonamide hydroxide
SMILESO=S(=O)(Cc1ccc[nH+]c1)c1ccc(Cl)cc1NS(=O)(=O)c1cc2ccccc2o1.[OH-]
InChIInChI=1S/C20H15ClN2O5S2.H2O/c21-16-7-8-19(29(24,25)13-14-4-3-9-22-12-14)17(11-16)23-30(26,27)20-10-15-5-1-2-6-18(15)28-20;/h1-12,23H,13H2;1H2
InChIKeyBYNTWAWYZKLMRD-UHFFFAOYSA-N
MW480.95 g/mol
LogP3.50
Rot. Bonds6

About N-[5-chloro-2-(pyridin-1-ium-3-ylmethylsulfonyl)phenyl]-1-benzofuran-2-sulfonamide hydroxide

N-[5-chloro-2-(pyridin-1-ium-3-ylmethylsulfonyl)phenyl]-1-benzofuran-2-sulfonamide hydroxide (PubChem CID 159925690) has the molecular formula C20H17ClN2O6S2 and a molecular weight of 480.95 g/mol. Its IUPAC name is N-[5-chloro-2-(pyridin-1-ium-3-ylmethylsulfonyl)phenyl]-1-benzofuran-2-sulfonamide hydroxide.

Molecular Properties

Compound NameN-[5-chloro-2-(pyridin-1-ium-3-ylmethylsulfonyl)phenyl]-1-benzofuran-2-sulfonamide hydroxide
PubChem CID159925690
Molecular FormulaC20H17ClN2O6S2
Molecular Weight480.95 g/mol
Exact Mass480.02
IUPAC NameN-[5-chloro-2-(pyridin-1-ium-3-ylmethylsulfonyl)phenyl]-1-benzofuran-2-sulfonamide hydroxide
SMILESO=S(=O)(Cc1ccc[nH+]c1)c1ccc(Cl)cc1NS(=O)(=O)c1cc2ccccc2o1.[OH-]
InChIInChI=1S/C20H15ClN2O5S2.H2O/c21-16-7-8-19(29(24,25)13-14-4-3-9-22-12-14)17(11-16)23-30(26,27)20-10-15-5-1-2-6-18(15)28-20;/h1-12,23H,13H2;1H2
InChIKeyBYNTWAWYZKLMRD-UHFFFAOYSA-N
XLogP3.50
TPSA137.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(pyridin-1-ium-3-ylmethylsulfonyl)phenyl]-1-benzofuran-2-sulfonamide hydroxide?
The IUPAC name of N-[5-chloro-2-(pyridin-1-ium-3-ylmethylsulfonyl)phenyl]-1-benzofuran-2-sulfonamide hydroxide (CID 159925690) is N-[5-chloro-2-(pyridin-1-ium-3-ylmethylsulfonyl)phenyl]-1-benzofuran-2-sulfonamide hydroxide.
What is the SMILES notation for N-[5-chloro-2-(pyridin-1-ium-3-ylmethylsulfonyl)phenyl]-1-benzofuran-2-sulfonamide hydroxide?
The canonical SMILES for N-[5-chloro-2-(pyridin-1-ium-3-ylmethylsulfonyl)phenyl]-1-benzofuran-2-sulfonamide hydroxide is O=S(=O)(Cc1ccc[nH+]c1)c1ccc(Cl)cc1NS(=O)(=O)c1cc2ccccc2o1.[OH-].
What is the InChIKey of N-[5-chloro-2-(pyridin-1-ium-3-ylmethylsulfonyl)phenyl]-1-benzofuran-2-sulfonamide hydroxide?
The InChIKey is BYNTWAWYZKLMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O5S2.H2O/c21-16-7-8-19(29(24,25)13-14-4-3-9-22-12-14)17(11-16)23-30(26,27)20-10-15-5-1-2-6-18(15)28-20;/h1-12,23H,13H2;1H2.
What are the key properties of N-[5-chloro-2-(pyridin-1-ium-3-ylmethylsulfonyl)phenyl]-1-benzofuran-2-sulfonamide hydroxide?
N-[5-chloro-2-(pyridin-1-ium-3-ylmethylsulfonyl)phenyl]-1-benzofuran-2-sulfonamide hydroxide has a molecular weight of 480.95 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(pyridin-1-ium-3-ylmethylsulfonyl)phenyl]-1-benzofuran-2-sulfonamide hydroxide is sourced from PubChem (CID 159925690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).