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

C47H46Cl4F2N4O8S2 — CID 158283966

IUPACN-[[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
SMILESCC(C)(C)OC(=O)NCc1cccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1.NCc1cccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1
InChIInChI=1S/C26H27Cl2FN2O5S.C21H19Cl2FN2O3S/c1-26(2,3)36-25(33)30-14-18-5-4-6-19(11-18)16-31(15-17-7-9-21(29)10-8-17)37(34,35)23-13-20(27)12-22(28)24(23)32;22-17-9-19(23)21(27)20(10-17)30(28,29)26(12-14-4-6-18(24)7-5-14)13-16-3-1-2-15(8-16)11-25/h4-13,32H,14-16H2,1-3H3,(H,30,33);1-10,27H,11-13,25H2
InChIKeyGKNVBFFOORXHSO-UHFFFAOYSA-N
MW1038.85 g/mol
LogP10.94
Rot. Bonds15

About 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

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 (PubChem CID 158283966) has the molecular formula C47H46Cl4F2N4O8S2 and a molecular weight of 1038.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID158283966
Molecular FormulaC47H46Cl4F2N4O8S2
Molecular Weight1038.85 g/mol
Exact Mass1036.15
IUPAC NameN-[[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
SMILESCC(C)(C)OC(=O)NCc1cccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1.NCc1cccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1
InChIInChI=1S/C26H27Cl2FN2O5S.C21H19Cl2FN2O3S/c1-26(2,3)36-25(33)30-14-18-5-4-6-19(11-18)16-31(15-17-7-9-21(29)10-8-17)37(34,35)23-13-20(27)12-22(28)24(23)32;22-17-9-19(23)21(27)20(10-17)30(28,29)26(12-14-4-6-18(24)7-5-14)13-16-3-1-2-15(8-16)11-25/h4-13,32H,14-16H2,1-3H3,(H,30,33);1-10,27H,11-13,25H2
InChIKeyGKNVBFFOORXHSO-UHFFFAOYSA-N
XLogP10.94
TPSA179.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001038.85
LogP ≤ 510.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NCc1cccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1.NCc1cccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1.
What is the InChIKey of 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?
The InChIKey is GKNVBFFOORXHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2FN2O5S.C21H19Cl2FN2O3S/c1-26(2,3)36-25(33)30-14-18-5-4-6-19(11-18)16-31(15-17-7-9-21(29)10-8-17)37(34,35)23-13-20(27)12-22(28)24(23)32;22-17-9-19(23)21(27)20(10-17)30(28,29)26(12-14-4-6-18(24)7-5-14)13-16-3-1-2-15(8-16)11-25/h4-13,32H,14-16H2,1-3H3,(H,30,33);1-10,27H,11-13,25H2.
What are the key properties of 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?
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 has a molecular weight of 1038.85 g/mol, XLogP of 10.94, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158283966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).