N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;benzo[a]anthracen-1-yloxyboronic acid

C30H34BN3O5S — CID 88501085

IUPACN-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;benzo[a]anthracen-1-yloxyboronic acid
SMILESCCN(c1ccc(N)c(C)c1)C(C)NS(C)(=O)=O.OB(O)Oc1cccc2ccc3cc4ccccc4cc3c12
InChIInChI=1S/C18H13BO3.C12H21N3O2S/c20-19(21)22-17-7-3-6-12-8-9-15-10-13-4-1-2-5-14(13)11-16(15)18(12)17;1-5-15(10(3)14-18(4,16)17)11-6-7-12(13)9(2)8-11/h1-11,20-21H;6-8,10,14H,5,13H2,1-4H3
InChIKeyBSYXNIGUFNAWBI-UHFFFAOYSA-N
MW559.50 g/mol
LogP4.79
Rot. Bonds7

About N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;benzo[a]anthracen-1-yloxyboronic acid

N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;benzo[a]anthracen-1-yloxyboronic acid (PubChem CID 88501085) has the molecular formula C30H34BN3O5S and a molecular weight of 559.50 g/mol. Its IUPAC name is N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;benzo[a]anthracen-1-yloxyboronic acid.

Molecular Properties

Compound NameN-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;benzo[a]anthracen-1-yloxyboronic acid
PubChem CID88501085
Molecular FormulaC30H34BN3O5S
Molecular Weight559.50 g/mol
Exact Mass559.23
IUPAC NameN-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;benzo[a]anthracen-1-yloxyboronic acid
SMILESCCN(c1ccc(N)c(C)c1)C(C)NS(C)(=O)=O.OB(O)Oc1cccc2ccc3cc4ccccc4cc3c12
InChIInChI=1S/C18H13BO3.C12H21N3O2S/c20-19(21)22-17-7-3-6-12-8-9-15-10-13-4-1-2-5-14(13)11-16(15)18(12)17;1-5-15(10(3)14-18(4,16)17)11-6-7-12(13)9(2)8-11/h1-11,20-21H;6-8,10,14H,5,13H2,1-4H3
InChIKeyBSYXNIGUFNAWBI-UHFFFAOYSA-N
XLogP4.79
TPSA125.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.50
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfurous acid
CID 70415241
N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;4-N,4-N-diethylbenzene-1,4-diamine;4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
CID 70270902
1-(4-amino-N-ethyl-3-methylanilino)ethanol;sulfuric acid
CID 22245549
benzo[a]anthracen-1-yloxyboronic acid;bis(4-tert-butylphenyl)iodanium
CID 87289195
N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]-N-fluoromethanesulfonamide
CID 88739196
benzo[a]anthracen-1-yloxy(phenoxy)borinic acid
CID 23019718
(8-ethylnaphthalen-1-yl)oxyboronic acid
CID 175971110
1-propoxybenzo[a]anthracene
CID 172691027
boric acid;4-methylbenzo[a]anthracene
CID 175072566
2-N-(benzo[a]anthracen-1-yloxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 175169773
tetrakis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid
CID 173415406
N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;hydrochloride
CID 23320322

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;benzo[a]anthracen-1-yloxyboronic acid?
The IUPAC name of N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;benzo[a]anthracen-1-yloxyboronic acid (CID 88501085) is N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;benzo[a]anthracen-1-yloxyboronic acid.
What is the SMILES notation for N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;benzo[a]anthracen-1-yloxyboronic acid?
The canonical SMILES for N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;benzo[a]anthracen-1-yloxyboronic acid is CCN(c1ccc(N)c(C)c1)C(C)NS(C)(=O)=O.OB(O)Oc1cccc2ccc3cc4ccccc4cc3c12.
What is the InChIKey of N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;benzo[a]anthracen-1-yloxyboronic acid?
The InChIKey is BSYXNIGUFNAWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BO3.C12H21N3O2S/c20-19(21)22-17-7-3-6-12-8-9-15-10-13-4-1-2-5-14(13)11-16(15)18(12)17;1-5-15(10(3)14-18(4,16)17)11-6-7-12(13)9(2)8-11/h1-11,20-21H;6-8,10,14H,5,13H2,1-4H3.
What are the key properties of N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;benzo[a]anthracen-1-yloxyboronic acid?
N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;benzo[a]anthracen-1-yloxyboronic acid has a molecular weight of 559.50 g/mol, XLogP of 4.79, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;benzo[a]anthracen-1-yloxyboronic acid is sourced from PubChem (CID 88501085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).