2-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-N,N-dimethyl-2-oxoethanesulfonamide;1-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-2-methoxyethanone;1-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-2-methylsulfonylethanone;4-methyl-2-[[3-(2H-tetrazol-5-yl)anilino]methyl]phenol

C67H75N9O12S2 — CID 167673045

IUPAC2-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-N,N-dimethyl-2-oxoethanesulfonamide;1-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-2-methoxyethanone;1-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-2-methylsulfonylethanone;4-methyl-2-[[3-(2H-tetrazol-5-yl)anilino]methyl]phenol
SMILESCOCC(=O)c1cccc(NCc2cc(C)ccc2O)c1.Cc1ccc(O)c(CNc2cccc(-c3nn[nH]n3)c2)c1.Cc1ccc(O)c(CNc2cccc(C(=O)CS(=O)(=O)N(C)C)c2)c1.Cc1ccc(O)c(CNc2cccc(C(=O)CS(C)(=O)=O)c2)c1
InChIInChI=1S/C18H22N2O4S.C17H19NO4S.C17H19NO3.C15H15N5O/c1-13-7-8-17(21)15(9-13)11-19-16-6-4-5-14(10-16)18(22)12-25(23,24)20(2)3;1-12-6-7-16(19)14(8-12)10-18-15-5-3-4-13(9-15)17(20)11-23(2,21)22;1-12-6-7-16(19)14(8-12)10-18-15-5-3-4-13(9-15)17(20)11-21-2;1-10-5-6-14(21)12(7-10)9-16-13-4-2-3-11(8-13)15-17-19-20-18-15/h4-10,19,21H,11-12H2,1-3H3;3-9,18-19H,10-11H2,1-2H3;3-9,18-19H,10-11H2,1-2H3;2-8,16,21H,9H2,1H3,(H,17,18,19,20)
InChIKeyUKHNQQWPJYQURZ-UHFFFAOYSA-N
MW1262.52 g/mol
LogP10.56
Rot. Bonds23

About 2-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-N,N-dimethyl-2-oxoethanesulfonamide;1-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-2-methoxyethanone;1-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-2-methylsulfonylethanone;4-methyl-2-[[3-(2H-tetrazol-5-yl)anilino]methyl]phenol

2-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-N,N-dimethyl-2-oxoethanesulfonamide;1-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-2-methoxyethanone;1-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-2-methylsulfonylethanone;4-methyl-2-[[3-(2H-tetrazol-5-yl)anilino]methyl]phenol (PubChem CID 167673045) has the molecular formula C67H75N9O12S2 and a molecular weight of 1262.52 g/mol. Its IUPAC name is 2-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-N,N-dimethyl-2-oxoethanesulfonamide;1-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-2-methoxyethanone;1-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-2-methylsulfonylethanone;4-methyl-2-[[3-(2H-tetrazol-5-yl)anilino]methyl]phenol.

Molecular Properties

Compound Name2-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-N,N-dimethyl-2-oxoethanesulfonamide;1-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-2-methoxyethanone;1-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-2-methylsulfonylethanone;4-methyl-2-[[3-(2H-tetrazol-5-yl)anilino]methyl]phenol
PubChem CID167673045
Molecular FormulaC67H75N9O12S2
Molecular Weight1262.52 g/mol
Exact Mass1261.50
IUPAC Name2-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-N,N-dimethyl-2-oxoethanesulfonamide;1-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-2-methoxyethanone;1-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-2-methylsulfonylethanone;4-methyl-2-[[3-(2H-tetrazol-5-yl)anilino]methyl]phenol
SMILESCOCC(=O)c1cccc(NCc2cc(C)ccc2O)c1.Cc1ccc(O)c(CNc2cccc(-c3nn[nH]n3)c2)c1.Cc1ccc(O)c(CNc2cccc(C(=O)CS(=O)(=O)N(C)C)c2)c1.Cc1ccc(O)c(CNc2cccc(C(=O)CS(C)(=O)=O)c2)c1
InChIInChI=1S/C18H22N2O4S.C17H19NO4S.C17H19NO3.C15H15N5O/c1-13-7-8-17(21)15(9-13)11-19-16-6-4-5-14(10-16)18(22)12-25(23,24)20(2)3;1-12-6-7-16(19)14(8-12)10-18-15-5-3-4-13(9-15)17(20)11-23(2,21)22;1-12-6-7-16(19)14(8-12)10-18-15-5-3-4-13(9-15)17(20)11-21-2;1-10-5-6-14(21)12(7-10)9-16-13-4-2-3-11(8-13)15-17-19-20-18-15/h4-10,19,21H,11-12H2,1-3H3;3-9,18-19H,10-11H2,1-2H3;3-9,18-19H,10-11H2,1-2H3;2-8,16,21H,9H2,1H3,(H,17,18,19,20)
InChIKeyUKHNQQWPJYQURZ-UHFFFAOYSA-N
XLogP10.56
TPSA315.46 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001262.52
LogP ≤ 510.56
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-N,N-dimethyl-2-oxoethanesulfonamide;1-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-2-methoxyethanone;1-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-2-methylsulfonylethanone;4-methyl-2-[[3-(2H-tetrazol-5-yl)anilino]methyl]phenol with MolForge

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Related Compounds

4-methyl-2-[[3-(2H-tetrazol-5-yl)anilino]methyl]phenol
CID 63325066
ethyl N-[3-(2H-tetrazol-5-yl)phenyl]carbamate
CID 17164270
3-[(2-hydroxyphenyl)methylamino]benzamide
CID 28650539
methyl 4-[(2-hydroxy-5-methylphenyl)methylamino]benzoate
CID 63326548
3-[(2,5-dimethylphenyl)methylamino]-N,N-dimethylbenzamide
CID 60728339
2-[(3-fluoroanilino)methyl]-4-methylphenol
CID 63323256
N-[(4-bromo-3-methylphenyl)methyl]-3-(2H-tetrazol-5-yl)aniline
CID 66474413
2-(3,4-dimethoxyphenyl)-N-[3-(2H-tetrazol-5-yl)phenyl]acetamide
CID 110743282
5-[[3-(2H-tetrazol-5-yl)anilino]methyl]furan-3-carboxylic acid
CID 104608500
2-[(3-ethynylanilino)methyl]-4-methylphenol
CID 63322524
5-(3-methylphenyl)-2H-tetrazole;bis(5-(4-methylphenyl)-2H-tetrazole)
CID 157257840
N-[(1-methylpyrrol-2-yl)methyl]-3-(2H-tetrazol-5-yl)aniline
CID 62133138

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-N,N-dimethyl-2-oxoethanesulfonamide;1-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-2-methoxyethanone;1-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-2-methylsulfonylethanone;4-methyl-2-[[3-(2H-tetrazol-5-yl)anilino]methyl]phenol?
The IUPAC name of 2-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-N,N-dimethyl-2-oxoethanesulfonamide;1-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-2-methoxyethanone;1-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-2-methylsulfonylethanone;4-methyl-2-[[3-(2H-tetrazol-5-yl)anilino]methyl]phenol (CID 167673045) is 2-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-N,N-dimethyl-2-oxoethanesulfonamide;1-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-2-methoxyethanone;1-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-2-methylsulfonylethanone;4-methyl-2-[[3-(2H-tetrazol-5-yl)anilino]methyl]phenol.
What is the SMILES notation for 2-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-N,N-dimethyl-2-oxoethanesulfonamide;1-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-2-methoxyethanone;1-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-2-methylsulfonylethanone;4-methyl-2-[[3-(2H-tetrazol-5-yl)anilino]methyl]phenol?
The canonical SMILES for 2-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-N,N-dimethyl-2-oxoethanesulfonamide;1-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-2-methoxyethanone;1-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-2-methylsulfonylethanone;4-methyl-2-[[3-(2H-tetrazol-5-yl)anilino]methyl]phenol is COCC(=O)c1cccc(NCc2cc(C)ccc2O)c1.Cc1ccc(O)c(CNc2cccc(-c3nn[nH]n3)c2)c1.Cc1ccc(O)c(CNc2cccc(C(=O)CS(=O)(=O)N(C)C)c2)c1.Cc1ccc(O)c(CNc2cccc(C(=O)CS(C)(=O)=O)c2)c1.
What is the InChIKey of 2-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-N,N-dimethyl-2-oxoethanesulfonamide;1-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-2-methoxyethanone;1-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-2-methylsulfonylethanone;4-methyl-2-[[3-(2H-tetrazol-5-yl)anilino]methyl]phenol?
The InChIKey is UKHNQQWPJYQURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S.C17H19NO4S.C17H19NO3.C15H15N5O/c1-13-7-8-17(21)15(9-13)11-19-16-6-4-5-14(10-16)18(22)12-25(23,24)20(2)3;1-12-6-7-16(19)14(8-12)10-18-15-5-3-4-13(9-15)17(20)11-23(2,21)22;1-12-6-7-16(19)14(8-12)10-18-15-5-3-4-13(9-15)17(20)11-21-2;1-10-5-6-14(21)12(7-10)9-16-13-4-2-3-11(8-13)15-17-19-20-18-15/h4-10,19,21H,11-12H2,1-3H3;3-9,18-19H,10-11H2,1-2H3;3-9,18-19H,10-11H2,1-2H3;2-8,16,21H,9H2,1H3,(H,17,18,19,20).
What are the key properties of 2-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-N,N-dimethyl-2-oxoethanesulfonamide;1-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-2-methoxyethanone;1-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-2-methylsulfonylethanone;4-methyl-2-[[3-(2H-tetrazol-5-yl)anilino]methyl]phenol?
2-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-N,N-dimethyl-2-oxoethanesulfonamide;1-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-2-methoxyethanone;1-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-2-methylsulfonylethanone;4-methyl-2-[[3-(2H-tetrazol-5-yl)anilino]methyl]phenol has a molecular weight of 1262.52 g/mol, XLogP of 10.56, 23 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-N,N-dimethyl-2-oxoethanesulfonamide;1-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-2-methoxyethanone;1-[3-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]-2-methylsulfonylethanone;4-methyl-2-[[3-(2H-tetrazol-5-yl)anilino]methyl]phenol is sourced from PubChem (CID 167673045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).