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

C27H27N3O3S — CID 23206306

IUPACN-benzyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
SMILESCc1cc(OCCNc2ccncc2)cc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C27H27N3O3S/c1-22-18-25(20-26(19-22)33-17-16-29-24-12-14-28-15-13-24)30(21-23-8-4-2-5-9-23)34(31,32)27-10-6-3-7-11-27/h2-15,18-20H,16-17,21H2,1H3,(H,28,29)
InChIKeySZJQPJUAKSMRPZ-UHFFFAOYSA-N
MW473.60 g/mol
LogP5.28
Rot. Bonds10

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

N-benzyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide (PubChem CID 23206306) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-benzyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
PubChem CID23206306
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC NameN-benzyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
SMILESCc1cc(OCCNc2ccncc2)cc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C27H27N3O3S/c1-22-18-25(20-26(19-22)33-17-16-29-24-12-14-28-15-13-24)30(21-23-8-4-2-5-9-23)34(31,32)27-10-6-3-7-11-27/h2-15,18-20H,16-17,21H2,1H3,(H,28,29)
InChIKeySZJQPJUAKSMRPZ-UHFFFAOYSA-N
XLogP5.28
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
2-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]-N-methylacetamide
CID 23206265
N-(2,3-dihydroxypropyl)-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
CID 23206284
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
N-benzyl-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 126386470
3-tert-butyl-2-hydroxy-N-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
CID 57041853
2-chloro-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
CID 23206359
4-fluoro-2-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
CID 23206234
N-methyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]-2-sulfanylbenzenesulfonamide
CID 54540017
2-[4-[[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]sulfamoyl]phenoxy]acetic acid
CID 139697771
N-benzyl-N-(3-methoxyphenyl)benzenesulfonamide
CID 24718071

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide?
The IUPAC name of N-benzyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide (CID 23206306) is N-benzyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide?
The canonical SMILES for N-benzyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide is Cc1cc(OCCNc2ccncc2)cc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of N-benzyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide?
The InChIKey is SZJQPJUAKSMRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-22-18-25(20-26(19-22)33-17-16-29-24-12-14-28-15-13-24)30(21-23-8-4-2-5-9-23)34(31,32)27-10-6-3-7-11-27/h2-15,18-20H,16-17,21H2,1H3,(H,28,29).
What are the key properties of N-benzyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide?
N-benzyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide has a molecular weight of 473.60 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide is sourced from PubChem (CID 23206306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).