N-methyl-N-[4-[[1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]butane-1-sulfonamide

C23H36N4O6S — CID 178093626

IUPACN-methyl-N-[4-[[1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)N(C)c1ccc(OCc2cn(CCOCCOCC(=O)C(C)C)nn2)cc1
InChIInChI=1S/C23H36N4O6S/c1-5-6-15-34(29,30)26(4)21-7-9-22(10-8-21)33-17-20-16-27(25-24-20)11-12-31-13-14-32-18-23(28)19(2)3/h7-10,16,19H,5-6,11-15,17-18H2,1-4H3
InChIKeyPBGHPMQYRWESPB-UHFFFAOYSA-N
MW496.63 g/mol
LogP2.68
Rot. Bonds17

About N-methyl-N-[4-[[1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]butane-1-sulfonamide

N-methyl-N-[4-[[1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]butane-1-sulfonamide (PubChem CID 178093626) has the molecular formula C23H36N4O6S and a molecular weight of 496.63 g/mol. Its IUPAC name is N-methyl-N-[4-[[1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-[4-[[1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]butane-1-sulfonamide
PubChem CID178093626
Molecular FormulaC23H36N4O6S
Molecular Weight496.63 g/mol
Exact Mass496.24
IUPAC NameN-methyl-N-[4-[[1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)N(C)c1ccc(OCc2cn(CCOCCOCC(=O)C(C)C)nn2)cc1
InChIInChI=1S/C23H36N4O6S/c1-5-6-15-34(29,30)26(4)21-7-9-22(10-8-21)33-17-20-16-27(25-24-20)11-12-31-13-14-32-18-23(28)19(2)3/h7-10,16,19H,5-6,11-15,17-18H2,1-4H3
InChIKeyPBGHPMQYRWESPB-UHFFFAOYSA-N
XLogP2.68
TPSA112.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 N-methyl-N-[4-[[1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]butane-1-sulfonamide?
The IUPAC name of N-methyl-N-[4-[[1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]butane-1-sulfonamide (CID 178093626) is N-methyl-N-[4-[[1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]butane-1-sulfonamide.
What is the SMILES notation for N-methyl-N-[4-[[1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]butane-1-sulfonamide?
The canonical SMILES for N-methyl-N-[4-[[1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]butane-1-sulfonamide is CCCCS(=O)(=O)N(C)c1ccc(OCc2cn(CCOCCOCC(=O)C(C)C)nn2)cc1.
What is the InChIKey of N-methyl-N-[4-[[1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]butane-1-sulfonamide?
The InChIKey is PBGHPMQYRWESPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O6S/c1-5-6-15-34(29,30)26(4)21-7-9-22(10-8-21)33-17-20-16-27(25-24-20)11-12-31-13-14-32-18-23(28)19(2)3/h7-10,16,19H,5-6,11-15,17-18H2,1-4H3.
What are the key properties of N-methyl-N-[4-[[1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]butane-1-sulfonamide?
N-methyl-N-[4-[[1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]butane-1-sulfonamide has a molecular weight of 496.63 g/mol, XLogP of 2.68, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[[1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]butane-1-sulfonamide is sourced from PubChem (CID 178093626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).