N-methyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]-2-sulfanylbenzenesulfonamide

C20H21N3O3S2 — CID 54540017

IUPACN-methyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]-2-sulfanylbenzenesulfonamide
SMILESCN(c1cccc(OCCNc2ccncc2)c1)S(=O)(=O)c1ccccc1S
InChIInChI=1S/C20H21N3O3S2/c1-23(28(24,25)20-8-3-2-7-19(20)27)17-5-4-6-18(15-17)26-14-13-22-16-9-11-21-12-10-16/h2-12,15,27H,13-14H2,1H3,(H,21,22)
InChIKeyZCMNZMPIWPAHTR-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.69
Rot. Bonds8

About N-methyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]-2-sulfanylbenzenesulfonamide

N-methyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]-2-sulfanylbenzenesulfonamide (PubChem CID 54540017) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-methyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]-2-sulfanylbenzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]-2-sulfanylbenzenesulfonamide
PubChem CID54540017
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC NameN-methyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]-2-sulfanylbenzenesulfonamide
SMILESCN(c1cccc(OCCNc2ccncc2)c1)S(=O)(=O)c1ccccc1S
InChIInChI=1S/C20H21N3O3S2/c1-23(28(24,25)20-8-3-2-7-19(20)27)17-5-4-6-18(15-17)26-14-13-22-16-9-11-21-12-10-16/h2-12,15,27H,13-14H2,1H3,(H,21,22)
InChIKeyZCMNZMPIWPAHTR-UHFFFAOYSA-N
XLogP3.69
TPSA71.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]-2-sulfanylbenzenesulfonamide?
The IUPAC name of N-methyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]-2-sulfanylbenzenesulfonamide (CID 54540017) is N-methyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]-2-sulfanylbenzenesulfonamide.
What is the SMILES notation for N-methyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]-2-sulfanylbenzenesulfonamide?
The canonical SMILES for N-methyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]-2-sulfanylbenzenesulfonamide is CN(c1cccc(OCCNc2ccncc2)c1)S(=O)(=O)c1ccccc1S.
What is the InChIKey of N-methyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]-2-sulfanylbenzenesulfonamide?
The InChIKey is ZCMNZMPIWPAHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-23(28(24,25)20-8-3-2-7-19(20)27)17-5-4-6-18(15-17)26-14-13-22-16-9-11-21-12-10-16/h2-12,15,27H,13-14H2,1H3,(H,21,22).
What are the key properties of N-methyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]-2-sulfanylbenzenesulfonamide?
N-methyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]-2-sulfanylbenzenesulfonamide has a molecular weight of 415.54 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]-2-sulfanylbenzenesulfonamide is sourced from PubChem (CID 54540017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).