N-[[4-(aminomethyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide

C21H19Cl2FN2O3S — CID 58531430

IUPACN-[[4-(aminomethyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
SMILESNCc1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc1
InChIInChI=1S/C21H19Cl2FN2O3S/c22-17-9-19(23)21(27)20(10-17)30(28,29)26(13-16-5-7-18(24)8-6-16)12-15-3-1-14(11-25)2-4-15/h1-10,27H,11-13,25H2
InChIKeyRVMPQQDKBHUMDF-UHFFFAOYSA-N
MW469.37 g/mol
LogP4.69
Rot. Bonds7

About N-[[4-(aminomethyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide

N-[[4-(aminomethyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide (PubChem CID 58531430) has the molecular formula C21H19Cl2FN2O3S and a molecular weight of 469.37 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
PubChem CID58531430
Molecular FormulaC21H19Cl2FN2O3S
Molecular Weight469.37 g/mol
Exact Mass468.05
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
SMILESNCc1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc1
InChIInChI=1S/C21H19Cl2FN2O3S/c22-17-9-19(23)21(27)20(10-17)30(28,29)26(13-16-5-7-18(24)8-6-16)12-15-3-1-14(11-25)2-4-15/h1-10,27H,11-13,25H2
InChIKeyRVMPQQDKBHUMDF-UHFFFAOYSA-N
XLogP4.69
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-N-[[4-[[(3,5-dichlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
CID 58531345
3,5-dichloro-N-[[6-[[(3,5-dichlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-2-pyridinyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
CID 44595107
N-[[3-(aminomethyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide;tert-butyl N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl]carbamate
CID 158283966
3,5-dichloro-N-[[3-(4-fluorophenoxy)-5-(hydroxymethyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
CID 58531487
[4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl-(3,5-dichlorophenyl)sulfonyl-(2-hydroxyethyl)azanium
CID 143911555
N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl]-4-methylbenzamide
CID 66616547
4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide
CID 58531640
3,5-dichloro-N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(4-fluorophenoxy)phenyl]methyl]-2-hydroxybenzenesulfonamide
CID 86659762
N-benzyl-3,5-dichloro-2-hydroxy-N-[(3-phenylphenyl)methyl]benzenesulfonamide
CID 146545797
4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(3,5-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-methoxybenzamide
CID 58531419
N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-(2-methylpropyl)naphthalene-2-carboxamide
CID 58531645
3,5-dichloro-2-hydroxy-N-[[4-[hydroxy(phenyl)methyl]phenyl]methyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 143911703

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide (CID 58531430) is N-[[4-(aminomethyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide is NCc1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide?
The InChIKey is RVMPQQDKBHUMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN2O3S/c22-17-9-19(23)21(27)20(10-17)30(28,29)26(13-16-5-7-18(24)8-6-16)12-15-3-1-14(11-25)2-4-15/h1-10,27H,11-13,25H2.
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide?
N-[[4-(aminomethyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide has a molecular weight of 469.37 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide is sourced from PubChem (CID 58531430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).