4-methyl-N-(4-methylphenyl)sulfonyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide

C27H27N3O5S2 — CID 10995111

IUPAC4-methyl-N-(4-methylphenyl)sulfonyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2cccc(OCCNc3ccncc3)c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H27N3O5S2/c1-21-6-10-26(11-7-21)36(31,32)30(37(33,34)27-12-8-22(2)9-13-27)24-4-3-5-25(20-24)35-19-18-29-23-14-16-28-17-15-23/h3-17,20H,18-19H2,1-2H3,(H,28,29)
InChIKeyHCOGBTBBUQFXHI-UHFFFAOYSA-N
MW537.66 g/mol
LogP4.77
Rot. Bonds10

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

4-methyl-N-(4-methylphenyl)sulfonyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide (PubChem CID 10995111) has the molecular formula C27H27N3O5S2 and a molecular weight of 537.66 g/mol. Its IUPAC name is 4-methyl-N-(4-methylphenyl)sulfonyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(4-methylphenyl)sulfonyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
PubChem CID10995111
Molecular FormulaC27H27N3O5S2
Molecular Weight537.66 g/mol
Exact Mass537.14
IUPAC Name4-methyl-N-(4-methylphenyl)sulfonyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2cccc(OCCNc3ccncc3)c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H27N3O5S2/c1-21-6-10-26(11-7-21)36(31,32)30(37(33,34)27-12-8-22(2)9-13-27)24-4-3-5-25(20-24)35-19-18-29-23-14-16-28-17-15-23/h3-17,20H,18-19H2,1-2H3,(H,28,29)
InChIKeyHCOGBTBBUQFXHI-UHFFFAOYSA-N
XLogP4.77
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-methylphenyl)sulfonyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-(4-methylphenyl)sulfonyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide (CID 10995111) is 4-methyl-N-(4-methylphenyl)sulfonyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(4-methylphenyl)sulfonyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(4-methylphenyl)sulfonyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(c2cccc(OCCNc3ccncc3)c2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-methyl-N-(4-methylphenyl)sulfonyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide?
The InChIKey is HCOGBTBBUQFXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5S2/c1-21-6-10-26(11-7-21)36(31,32)30(37(33,34)27-12-8-22(2)9-13-27)24-4-3-5-25(20-24)35-19-18-29-23-14-16-28-17-15-23/h3-17,20H,18-19H2,1-2H3,(H,28,29).
What are the key properties of 4-methyl-N-(4-methylphenyl)sulfonyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide?
4-methyl-N-(4-methylphenyl)sulfonyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide has a molecular weight of 537.66 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-methylphenyl)sulfonyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide is sourced from PubChem (CID 10995111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).