N,N-diethyl-3-[4-[6-[[2-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]hexoxy]butyl]benzamide

C30H47N3O6S — CID 70377847

IUPACN,N-diethyl-3-[4-[6-[[2-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]hexoxy]butyl]benzamide
SMILESCCN(CC)C(=O)c1cccc(CCCCOCCCCCCNC(CO)c2ccc(O)c(NS(C)(=O)=O)c2)c1
InChIInChI=1S/C30H47N3O6S/c1-4-33(5-2)30(36)26-15-12-14-24(21-26)13-8-11-20-39-19-10-7-6-9-18-31-28(23-34)25-16-17-29(35)27(22-25)32-40(3,37)38/h12,14-17,21-22,28,31-32,34-35H,4-11,13,18-20,23H2,1-3H3
InChIKeyLEXGMPNZCLYFSQ-UHFFFAOYSA-N
MW577.79 g/mol
LogP4.47
Rot. Bonds20

About N,N-diethyl-3-[4-[6-[[2-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]hexoxy]butyl]benzamide

N,N-diethyl-3-[4-[6-[[2-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]hexoxy]butyl]benzamide (PubChem CID 70377847) has the molecular formula C30H47N3O6S and a molecular weight of 577.79 g/mol. Its IUPAC name is N,N-diethyl-3-[4-[6-[[2-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]hexoxy]butyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-3-[4-[6-[[2-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]hexoxy]butyl]benzamide
PubChem CID70377847
Molecular FormulaC30H47N3O6S
Molecular Weight577.79 g/mol
Exact Mass577.32
IUPAC NameN,N-diethyl-3-[4-[6-[[2-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]hexoxy]butyl]benzamide
SMILESCCN(CC)C(=O)c1cccc(CCCCOCCCCCCNC(CO)c2ccc(O)c(NS(C)(=O)=O)c2)c1
InChIInChI=1S/C30H47N3O6S/c1-4-33(5-2)30(36)26-15-12-14-24(21-26)13-8-11-20-39-19-10-7-6-9-18-31-28(23-34)25-16-17-29(35)27(22-25)32-40(3,37)38/h12,14-17,21-22,28,31-32,34-35H,4-11,13,18-20,23H2,1-3H3
InChIKeyLEXGMPNZCLYFSQ-UHFFFAOYSA-N
XLogP4.47
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.79
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N,N-diethyl-3-[4-[6-[[2-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]hexoxy]butyl]benzamide with MolForge

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Related Compounds

N-[3-[4-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]butyl]phenyl]methanesulfonamide
CID 66845356
[1-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-[6-(3-phenylpropylsulfanyl)hexylamino]ethyl] benzoate
CID 67922997
N-[2-hydroxy-5-[1-hydroxy-2-[6-(6-quinolin-2-ylhexoxy)hexylamino]ethyl]phenyl]methanesulfonamide
CID 22161748
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-phenylbutoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide
CID 11317990
3-[6-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butoxy]hexyl]benzenesulfonamide
CID 69199795
3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-methylbenzenesulfonamide
CID 42625515
N-[2-(3-hydroxy-4,5-dimethylphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]benzamide
CID 11621108
3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-propan-2-ylbenzenesulfonamide
CID 42625517
acetic acid;3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-propan-2-ylbenzenesulfonamide
CID 42625516
N-[2-(4-hydroxy-2,5-dimethylphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]benzamide
CID 11642650
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;propanoic acid
CID 174982135
3-[2-[[ethyl(2-methoxyethyl)carbamoyl]amino]ethyl]benzoic acid
CID 63793879

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[4-[6-[[2-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]hexoxy]butyl]benzamide?
The IUPAC name of N,N-diethyl-3-[4-[6-[[2-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]hexoxy]butyl]benzamide (CID 70377847) is N,N-diethyl-3-[4-[6-[[2-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]hexoxy]butyl]benzamide.
What is the SMILES notation for N,N-diethyl-3-[4-[6-[[2-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]hexoxy]butyl]benzamide?
The canonical SMILES for N,N-diethyl-3-[4-[6-[[2-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]hexoxy]butyl]benzamide is CCN(CC)C(=O)c1cccc(CCCCOCCCCCCNC(CO)c2ccc(O)c(NS(C)(=O)=O)c2)c1.
What is the InChIKey of N,N-diethyl-3-[4-[6-[[2-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]hexoxy]butyl]benzamide?
The InChIKey is LEXGMPNZCLYFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N3O6S/c1-4-33(5-2)30(36)26-15-12-14-24(21-26)13-8-11-20-39-19-10-7-6-9-18-31-28(23-34)25-16-17-29(35)27(22-25)32-40(3,37)38/h12,14-17,21-22,28,31-32,34-35H,4-11,13,18-20,23H2,1-3H3.
What are the key properties of N,N-diethyl-3-[4-[6-[[2-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]hexoxy]butyl]benzamide?
N,N-diethyl-3-[4-[6-[[2-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]hexoxy]butyl]benzamide has a molecular weight of 577.79 g/mol, XLogP of 4.47, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[4-[6-[[2-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]hexoxy]butyl]benzamide is sourced from PubChem (CID 70377847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).