N-[2-(2-hydroxyethoxy)ethyl]-4-methyl-N-[2-[2-[[15,24,33-tris[2-[2-[2-(2-hydroxyethoxy)ethyl-(4-methylphenyl)sulfonylamino]ethoxy]ethoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethyl]benzenesulfonamide

C92H110N12O24S4 — CID 177450646

About N-[2-(2-hydroxyethoxy)ethyl]-4-methyl-N-[2-[2-[[15,24,33-tris[2-[2-[2-(2-hydroxyethoxy)ethyl-(4-methylphenyl)sulfonylamino]ethoxy]ethoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethyl]benzenesulfonamide

N-[2-(2-hydroxyethoxy)ethyl]-4-methyl-N-[2-[2-[[15,24,33-tris[2-[2-[2-(2-hydroxyethoxy)ethyl-(4-methylphenyl)sulfonylamino]ethoxy]ethoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethyl]benzenesulfonamide (PubChem CID 177450646) has the molecular formula C92H110N12O24S4 and a molecular weight of 1896.22 g/mol. Its IUPAC name is N-[2-(2-hydroxyethoxy)ethyl]-4-methyl-N-[2-[2-[[15,24,33-tris[2-[2-[2-(2-hydroxyethoxy)ethyl-(4-methylphenyl)sulfonylamino]ethoxy]ethoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-(2-hydroxyethoxy)ethyl]-4-methyl-N-[2-[2-[[15,24,33-tris[2-[2-[2-(2-hydroxyethoxy)ethyl-(4-methylphenyl)sulfonylamino]ethoxy]ethoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethyl]benzenesulfonamide
• PubChem CID: 177450646
• Molecular Formula: C92H110N12O24S4
• Molecular Weight: 1896.22 g/mol
• Exact Mass: 1894.66
• IUPAC Name: N-[2-(2-hydroxyethoxy)ethyl]-4-methyl-N-[2-[2-[[15,24,33-tris[2-[2-[2-(2-hydroxyethoxy)ethyl-(4-methylphenyl)sulfonylamino]ethoxy]ethoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethyl]benzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)N(CCOCCO)CCOCCOc2ccc3c(c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccc(OCCOCCN(CCOCCO)S(=O)(=O)c6ccc(C)cc6)cc52)-c2ccc(OCCOCCN(CCOCCO)S(=O)(=O)c5ccc(C)cc5)cc2-4)c2ccc(OCCOCCN(CCOCCO)S(=O)(=O)c4ccc(C)cc4)cc32)cc1
• InChI: InChI=1S/C92H110N12O24S4/c1-65-5-17-73(18-6-65)129(109,110)101(29-41-117-49-37-105)33-45-121-53-57-125-69-13-25-77-81(61-69)89-93-85(77)98-90-83-63-71(127-59-55-123-47-35-103(31-43-119-51-39-107)131(113,114)75-21-9-67(3)10-22-75)15-27-79(83)87(95-90)100-92-84-64-72(128-60-56-124-48-36-104(32-44-120-52-40-108)132(115,116)76-23-11-68(4)12-24-76)16-28-80(84)88(96-92)99-91-82-62-70(14-26-78(82)86(94-91)97-89)126-58-54-122-46-34-102(30-42-118-50-38-106)130(111,112)74-19-7-66(2)8-20-74/h5-28,61-64,105-108H,29-60H2,1-4H3,(H2,93,94,95,96,97,98,99,100)
• InChIKey: RRNWNHITEMXAFX-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 450.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 56
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1896.22
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxyethoxy)ethyl]-4-methyl-N-[2-[2-[[15,24,33-tris[2-[2-[2-(2-hydroxyethoxy)ethyl-(4-methylphenyl)sulfonylamino]ethoxy]ethoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethyl]benzenesulfonamide?

The IUPAC name of N-[2-(2-hydroxyethoxy)ethyl]-4-methyl-N-[2-[2-[[15,24,33-tris[2-[2-[2-(2-hydroxyethoxy)ethyl-(4-methylphenyl)sulfonylamino]ethoxy]ethoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethyl]benzenesulfonamide (CID 177450646) is N-[2-(2-hydroxyethoxy)ethyl]-4-methyl-N-[2-[2-[[15,24,33-tris[2-[2-[2-(2-hydroxyethoxy)ethyl-(4-methylphenyl)sulfonylamino]ethoxy]ethoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethyl]benzenesulfonamide.

What is the SMILES notation for N-[2-(2-hydroxyethoxy)ethyl]-4-methyl-N-[2-[2-[[15,24,33-tris[2-[2-[2-(2-hydroxyethoxy)ethyl-(4-methylphenyl)sulfonylamino]ethoxy]ethoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethyl]benzenesulfonamide?

The canonical SMILES for N-[2-(2-hydroxyethoxy)ethyl]-4-methyl-N-[2-[2-[[15,24,33-tris[2-[2-[2-(2-hydroxyethoxy)ethyl-(4-methylphenyl)sulfonylamino]ethoxy]ethoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCOCCO)CCOCCOc2ccc3c(c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccc(OCCOCCN(CCOCCO)S(=O)(=O)c6ccc(C)cc6)cc52)-c2ccc(OCCOCCN(CCOCCO)S(=O)(=O)c5ccc(C)cc5)cc2-4)c2ccc(OCCOCCN(CCOCCO)S(=O)(=O)c4ccc(C)cc4)cc32)cc1.

What is the InChIKey of N-[2-(2-hydroxyethoxy)ethyl]-4-methyl-N-[2-[2-[[15,24,33-tris[2-[2-[2-(2-hydroxyethoxy)ethyl-(4-methylphenyl)sulfonylamino]ethoxy]ethoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethyl]benzenesulfonamide?

The InChIKey is RRNWNHITEMXAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H110N12O24S4/c1-65-5-17-73(18-6-65)129(109,110)101(29-41-117-49-37-105)33-45-121-53-57-125-69-13-25-77-81(61-69)89-93-85(77)98-90-83-63-71(127-59-55-123-47-35-103(31-43-119-51-39-107)131(113,114)75-21-9-67(3)10-22-75)15-27-79(83)87(95-90)100-92-84-64-72(128-60-56-124-48-36-104(32-44-120-52-40-108)132(115,116)76-23-11-68(4)12-24-76)16-28-80(84)88(96-92)99-91-82-62-70(14-26-78(82)86(94-91)97-89)126-58-54-122-46-34-102(30-42-118-50-38-106)130(111,112)74-19-7-66(2)8-20-74/h5-28,61-64,105-108H,29-60H2,1-4H3,(H2,93,94,95,96,97,98,99,100).

What are the key properties of N-[2-(2-hydroxyethoxy)ethyl]-4-methyl-N-[2-[2-[[15,24,33-tris[2-[2-[2-(2-hydroxyethoxy)ethyl-(4-methylphenyl)sulfonylamino]ethoxy]ethoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethyl]benzenesulfonamide?

N-[2-(2-hydroxyethoxy)ethyl]-4-methyl-N-[2-[2-[[15,24,33-tris[2-[2-[2-(2-hydroxyethoxy)ethyl-(4-methylphenyl)sulfonylamino]ethoxy]ethoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethyl]benzenesulfonamide has a molecular weight of 1896.22 g/mol, XLogP of 8.48, 56 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-hydroxyethoxy)ethyl]-4-methyl-N-[2-[2-[[15,24,33-tris[2-[2-[2-(2-hydroxyethoxy)ethyl-(4-methylphenyl)sulfonylamino]ethoxy]ethoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethyl]benzenesulfonamide is sourced from PubChem (CID 177450646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).