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

C25H31N3O4S — CID 57041853

IUPAC3-tert-butyl-2-hydroxy-N-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
SMILESCc1cc(OCCNc2ccncc2)cc(N(C)S(=O)(=O)c2cccc(C(C)(C)C)c2O)c1
InChIInChI=1S/C25H31N3O4S/c1-18-15-20(17-21(16-18)32-14-13-27-19-9-11-26-12-10-19)28(5)33(30,31)23-8-6-7-22(24(23)29)25(2,3)4/h6-12,15-17,29H,13-14H2,1-5H3,(H,26,27)
InChIKeyHPXIVURFELTGHA-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.71
Rot. Bonds8

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

3-tert-butyl-2-hydroxy-N-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide (PubChem CID 57041853) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 3-tert-butyl-2-hydroxy-N-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-tert-butyl-2-hydroxy-N-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
PubChem CID57041853
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name3-tert-butyl-2-hydroxy-N-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
SMILESCc1cc(OCCNc2ccncc2)cc(N(C)S(=O)(=O)c2cccc(C(C)(C)C)c2O)c1
InChIInChI=1S/C25H31N3O4S/c1-18-15-20(17-21(16-18)32-14-13-27-19-9-11-26-12-10-19)28(5)33(30,31)23-8-6-7-22(24(23)29)25(2,3)4/h6-12,15-17,29H,13-14H2,1-5H3,(H,26,27)
InChIKeyHPXIVURFELTGHA-UHFFFAOYSA-N
XLogP4.71
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-Benzenesulfonylamino-5-methyl-phenoxy)-ethylamino]-pyridinium
CID 448956
2-((2-Methoxy-benzenesulfonyl)-{3-methyl-5-[2-(pyridin-4-ylamino)-ethoxy]-phenyl}-amino)-acetamide
CID 44274987
4-methyl-N-(4-methylphenyl)sulfonyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
CID 10995111
4-Methyl-N-{3-[2-(pyridin-4-ylamino)-ethoxy]-phenyl}-benzenesulfonamide
CID 10915968
Naphthalene-2-sulfonic acid {3-[2-(pyridin-4-ylamino)-ethoxy]-phenyl}-amide
CID 15227625
5-tert-Butyl-2-ethoxy-N-pyridin-4-yl-benzenesulfonamide
CID 6488284
N-{3-Methyl-5-[2-(pyridin-4-ylamino)-ethoxy]-phenyl}-benzenesulfonamide
CID 448955
(2S)-2-[(4R,5S)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
CID 54619327
(2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
CID 54619331
(2S)-2-[(4R,5R)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
CID 54619370
(2R)-2-[(4R,5R)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
CID 54619534
(2S)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
CID 54619591

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-hydroxy-N-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide?
The IUPAC name of 3-tert-butyl-2-hydroxy-N-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide (CID 57041853) is 3-tert-butyl-2-hydroxy-N-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-tert-butyl-2-hydroxy-N-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide?
The canonical SMILES for 3-tert-butyl-2-hydroxy-N-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide is Cc1cc(OCCNc2ccncc2)cc(N(C)S(=O)(=O)c2cccc(C(C)(C)C)c2O)c1.
What is the InChIKey of 3-tert-butyl-2-hydroxy-N-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide?
The InChIKey is HPXIVURFELTGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-18-15-20(17-21(16-18)32-14-13-27-19-9-11-26-12-10-19)28(5)33(30,31)23-8-6-7-22(24(23)29)25(2,3)4/h6-12,15-17,29H,13-14H2,1-5H3,(H,26,27).
What are the key properties of 3-tert-butyl-2-hydroxy-N-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide?
3-tert-butyl-2-hydroxy-N-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide has a molecular weight of 469.61 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-hydroxy-N-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide is sourced from PubChem (CID 57041853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).