tert-butyl N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]carbamate

C32H31Cl2FN2O5S — CID 58531334

IUPACtert-butyl N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(CN(Cc2ccc(-c3ccc(F)cc3)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1
InChIInChI=1S/C32H31Cl2FN2O5S/c1-32(2,3)42-31(39)36-18-22-5-4-6-23(15-22)20-37(43(40,41)29-17-26(33)16-28(34)30(29)38)19-21-7-9-24(10-8-21)25-11-13-27(35)14-12-25/h4-17,38H,18-20H2,1-3H3,(H,36,39)
InChIKeyGVPSAEQMNFUNNW-UHFFFAOYSA-N
MW645.58 g/mol
LogP7.92
Rot. Bonds9

About tert-butyl N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]carbamate

tert-butyl N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]carbamate (PubChem CID 58531334) has the molecular formula C32H31Cl2FN2O5S and a molecular weight of 645.58 g/mol. Its IUPAC name is tert-butyl N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]carbamate
PubChem CID58531334
Molecular FormulaC32H31Cl2FN2O5S
Molecular Weight645.58 g/mol
Exact Mass644.13
IUPAC Nametert-butyl N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(CN(Cc2ccc(-c3ccc(F)cc3)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1
InChIInChI=1S/C32H31Cl2FN2O5S/c1-32(2,3)42-31(39)36-18-22-5-4-6-23(15-22)20-37(43(40,41)29-17-26(33)16-28(34)30(29)38)19-21-7-9-24(10-8-21)25-11-13-27(35)14-12-25/h4-17,38H,18-20H2,1-3H3,(H,36,39)
InChIKeyGVPSAEQMNFUNNW-UHFFFAOYSA-N
XLogP7.92
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.58
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]carbamate (CID 58531334) is tert-butyl N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(CN(Cc2ccc(-c3ccc(F)cc3)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1.
What is the InChIKey of tert-butyl N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]carbamate?
The InChIKey is GVPSAEQMNFUNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2FN2O5S/c1-32(2,3)42-31(39)36-18-22-5-4-6-23(15-22)20-37(43(40,41)29-17-26(33)16-28(34)30(29)38)19-21-7-9-24(10-8-21)25-11-13-27(35)14-12-25/h4-17,38H,18-20H2,1-3H3,(H,36,39).
What are the key properties of tert-butyl N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]carbamate has a molecular weight of 645.58 g/mol, XLogP of 7.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 58531334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).