N-(2,3-dihydroxypropyl)-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide

C23H27N3O5S — CID 23206284

IUPACN-(2,3-dihydroxypropyl)-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
SMILESCc1cc(OCCNc2ccncc2)cc(N(CC(O)CO)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C23H27N3O5S/c1-18-13-20(15-22(14-18)31-12-11-25-19-7-9-24-10-8-19)26(16-21(28)17-27)32(29,30)23-5-3-2-4-6-23/h2-10,13-15,21,27-28H,11-12,16-17H2,1H3,(H,24,25)
InChIKeyKHIGHVVYTNWNNL-UHFFFAOYSA-N
MW457.55 g/mol
LogP2.43
Rot. Bonds11

About N-(2,3-dihydroxypropyl)-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide

N-(2,3-dihydroxypropyl)-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide (PubChem CID 23206284) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
PubChem CID23206284
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC NameN-(2,3-dihydroxypropyl)-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
SMILESCc1cc(OCCNc2ccncc2)cc(N(CC(O)CO)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C23H27N3O5S/c1-18-13-20(15-22(14-18)31-12-11-25-19-7-9-24-10-8-19)26(16-21(28)17-27)32(29,30)23-5-3-2-4-6-23/h2-10,13-15,21,27-28H,11-12,16-17H2,1H3,(H,24,25)
InChIKeyKHIGHVVYTNWNNL-UHFFFAOYSA-N
XLogP2.43
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]acetic acid
CID 67620524
N-benzyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
CID 23206306
2-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]-N-methylacetamide
CID 23206265
5-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]pentanoic acid
CID 23206264
ethyl 6-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]hexanoate
CID 23206283
3-tert-butyl-2-hydroxy-N-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
CID 57041853
N-methyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]-2-sulfanylbenzenesulfonamide
CID 54540017
2-chloro-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
CID 23206359
2-[4-[[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]sulfamoyl]phenoxy]acetic acid
CID 139697771
N-[2-(3,5-dimethylphenoxy)ethyl]benzenesulfonamide
CID 30365872
4-fluoro-2-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
CID 23206234
3,5-dimethyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1H-pyrazole-4-sulfonamide;hydrochloride
CID 142640380

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide (CID 23206284) is N-(2,3-dihydroxypropyl)-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide is Cc1cc(OCCNc2ccncc2)cc(N(CC(O)CO)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of N-(2,3-dihydroxypropyl)-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide?
The InChIKey is KHIGHVVYTNWNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-18-13-20(15-22(14-18)31-12-11-25-19-7-9-24-10-8-19)26(16-21(28)17-27)32(29,30)23-5-3-2-4-6-23/h2-10,13-15,21,27-28H,11-12,16-17H2,1H3,(H,24,25).
What are the key properties of N-(2,3-dihydroxypropyl)-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide?
N-(2,3-dihydroxypropyl)-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide has a molecular weight of 457.55 g/mol, XLogP of 2.43, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide is sourced from PubChem (CID 23206284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).