N-[[5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methyl]methanesulfonamide

C40H52N2O5S — CID 19862674

IUPACN-[[5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(C(O)CN(CCCCCCOCCCCc2ccccc2)Cc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C40H52N2O5S/c1-48(44,45)41-30-38-29-37(24-25-40(38)47-33-36-22-11-6-12-23-36)39(43)32-42(31-35-20-9-5-10-21-35)26-14-2-3-15-27-46-28-16-13-19-34-17-7-4-8-18-34/h4-12,17-18,20-25,29,39,41,43H,2-3,13-16,19,26-28,30-33H2,1H3
InChIKeyHKSYSDQCPAOPRF-UHFFFAOYSA-N
MW672.93 g/mol
LogP7.45
Rot. Bonds23

About N-[[5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methyl]methanesulfonamide

N-[[5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methyl]methanesulfonamide (PubChem CID 19862674) has the molecular formula C40H52N2O5S and a molecular weight of 672.93 g/mol. Its IUPAC name is N-[[5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methyl]methanesulfonamide
PubChem CID19862674
Molecular FormulaC40H52N2O5S
Molecular Weight672.93 g/mol
Exact Mass672.36
IUPAC NameN-[[5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(C(O)CN(CCCCCCOCCCCc2ccccc2)Cc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C40H52N2O5S/c1-48(44,45)41-30-38-29-37(24-25-40(38)47-33-36-22-11-6-12-23-36)39(43)32-42(31-35-20-9-5-10-21-35)26-14-2-3-15-27-46-28-16-13-19-34-17-7-4-8-18-34/h4-12,17-18,20-25,29,39,41,43H,2-3,13-16,19,26-28,30-33H2,1H3
InChIKeyHKSYSDQCPAOPRF-UHFFFAOYSA-N
XLogP7.45
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.93
LogP ≤ 57.45
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

2-[benzyl-[6-(2-phenylbutoxy)hexyl]amino]-1-(3-fluoro-4-phenylmethoxyphenyl)ethanol
CID 19862670
4-[2-[benzyl-[6-(3-phenylpropoxy)hexyl]amino]-1-hydroxyethyl]-2-(1-hydroxyethyl)phenol
CID 70494971
3-[3-[7-[benzyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]benzenesulfonamide
CID 69201211
3-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]amino]propyl]benzamide
CID 10393807
N-[5-[(1S)-2-[benzyl-[6-[4-[3-(tert-butylsulfamoyl)phenyl]but-3-ynoxy]hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide
CID 87899517
N-[4-[2-[benzyl-[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide
CID 46193479
4-[2-[benzyl-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 131974290
tert-butyl N-[2-[4-(dimethylphosphoryloxymethoxy)-3-(hydroxymethyl)phenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate
CID 58014229
4-[2-(benzylamino)ethyl]phenol;methyl 5-[2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxybenzoate
CID 158348022
N-[5-[2-[benzyl-[4-[benzyl-[2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-2-oxoethyl]amino]butyl]amino]acetyl]-2-phenylmethoxyphenyl]methanesulfonamide
CID 21438084
benzyl N-[4-[4-[4-[bis[(2S)-2-hydroxy-2-[3-(2-phenylethylsulfonylamino)-4-phenylmethoxyphenyl]ethyl]amino]butyl]phenyl]butyl]carbamate
CID 87181808
(1R)-2-[benzyl-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethyl]amino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol;molecular hydrogen
CID 160900654

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methyl]methanesulfonamide (CID 19862674) is N-[[5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc(C(O)CN(CCCCCCOCCCCc2ccccc2)Cc2ccccc2)ccc1OCc1ccccc1.
What is the InChIKey of N-[[5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methyl]methanesulfonamide?
The InChIKey is HKSYSDQCPAOPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N2O5S/c1-48(44,45)41-30-38-29-37(24-25-40(38)47-33-36-22-11-6-12-23-36)39(43)32-42(31-35-20-9-5-10-21-35)26-14-2-3-15-27-46-28-16-13-19-34-17-7-4-8-18-34/h4-12,17-18,20-25,29,39,41,43H,2-3,13-16,19,26-28,30-33H2,1H3.
What are the key properties of N-[[5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methyl]methanesulfonamide?
N-[[5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methyl]methanesulfonamide has a molecular weight of 672.93 g/mol, XLogP of 7.45, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methyl]methanesulfonamide is sourced from PubChem (CID 19862674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).