N-[6-(2-hydroxyethyl)-2-pyridinyl]-4-(4-isocyanophenyl)benzenesulfonamide

C20H17N3O3S — CID 59854060

IUPACN-[6-(2-hydroxyethyl)-2-pyridinyl]-4-(4-isocyanophenyl)benzenesulfonamide
SMILES[C-]#[N+]c1ccc(-c2ccc(S(=O)(=O)Nc3cccc(CCO)n3)cc2)cc1
InChIInChI=1S/C20H17N3O3S/c1-21-17-9-5-15(6-10-17)16-7-11-19(12-8-16)27(25,26)23-20-4-2-3-18(22-20)13-14-24/h2-12,24H,13-14H2,(H,22,23)
InChIKeyPTRSDQOXIMVMLN-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.63
Rot. Bonds6

About N-[6-(2-hydroxyethyl)-2-pyridinyl]-4-(4-isocyanophenyl)benzenesulfonamide

N-[6-(2-hydroxyethyl)-2-pyridinyl]-4-(4-isocyanophenyl)benzenesulfonamide (PubChem CID 59854060) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is N-[6-(2-hydroxyethyl)-2-pyridinyl]-4-(4-isocyanophenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[6-(2-hydroxyethyl)-2-pyridinyl]-4-(4-isocyanophenyl)benzenesulfonamide
PubChem CID59854060
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC NameN-[6-(2-hydroxyethyl)-2-pyridinyl]-4-(4-isocyanophenyl)benzenesulfonamide
SMILES[C-]#[N+]c1ccc(-c2ccc(S(=O)(=O)Nc3cccc(CCO)n3)cc2)cc1
InChIInChI=1S/C20H17N3O3S/c1-21-17-9-5-15(6-10-17)16-7-11-19(12-8-16)27(25,26)23-20-4-2-3-18(22-20)13-14-24/h2-12,24H,13-14H2,(H,22,23)
InChIKeyPTRSDQOXIMVMLN-UHFFFAOYSA-N
XLogP3.63
TPSA83.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-hydroxyethyl)-2-pyridinyl]-4-(4-isocyanophenyl)benzenesulfonamide?
The IUPAC name of N-[6-(2-hydroxyethyl)-2-pyridinyl]-4-(4-isocyanophenyl)benzenesulfonamide (CID 59854060) is N-[6-(2-hydroxyethyl)-2-pyridinyl]-4-(4-isocyanophenyl)benzenesulfonamide.
What is the SMILES notation for N-[6-(2-hydroxyethyl)-2-pyridinyl]-4-(4-isocyanophenyl)benzenesulfonamide?
The canonical SMILES for N-[6-(2-hydroxyethyl)-2-pyridinyl]-4-(4-isocyanophenyl)benzenesulfonamide is [C-]#[N+]c1ccc(-c2ccc(S(=O)(=O)Nc3cccc(CCO)n3)cc2)cc1.
What is the InChIKey of N-[6-(2-hydroxyethyl)-2-pyridinyl]-4-(4-isocyanophenyl)benzenesulfonamide?
The InChIKey is PTRSDQOXIMVMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-21-17-9-5-15(6-10-17)16-7-11-19(12-8-16)27(25,26)23-20-4-2-3-18(22-20)13-14-24/h2-12,24H,13-14H2,(H,22,23).
What are the key properties of N-[6-(2-hydroxyethyl)-2-pyridinyl]-4-(4-isocyanophenyl)benzenesulfonamide?
N-[6-(2-hydroxyethyl)-2-pyridinyl]-4-(4-isocyanophenyl)benzenesulfonamide has a molecular weight of 379.44 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-hydroxyethyl)-2-pyridinyl]-4-(4-isocyanophenyl)benzenesulfonamide is sourced from PubChem (CID 59854060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).