4-bromo-N-[(2E)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-3,5-dimethoxy-N-methylbenzenesulfonamide

C32H38BrCl2N3O6S — CID 177496089

IUPAC4-bromo-N-[(2E)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-3,5-dimethoxy-N-methylbenzenesulfonamide
SMILESCO/N=C(/CN(C)S(=O)(=O)c1cc(OC)c(Br)c(OC)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C32H38BrCl2N3O6S/c1-37(45(40,41)24-19-29(42-2)31(33)30(20-24)43-3)21-28(36-44-4)25(22-10-11-26(34)27(35)18-22)12-15-38-16-13-32(39,14-17-38)23-8-6-5-7-9-23/h5-11,18-20,25,39H,12-17,21H2,1-4H3/b36-28-
InChIKeyFJYNPGICUQCMHN-DKJXEYTPSA-N
MW743.55 g/mol
LogP6.55
Rot. Bonds13

About 4-bromo-N-[(2E)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-3,5-dimethoxy-N-methylbenzenesulfonamide

4-bromo-N-[(2E)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-3,5-dimethoxy-N-methylbenzenesulfonamide (PubChem CID 177496089) has the molecular formula C32H38BrCl2N3O6S and a molecular weight of 743.55 g/mol. Its IUPAC name is 4-bromo-N-[(2E)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-3,5-dimethoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(2E)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-3,5-dimethoxy-N-methylbenzenesulfonamide
PubChem CID177496089
Molecular FormulaC32H38BrCl2N3O6S
Molecular Weight743.55 g/mol
Exact Mass741.10
IUPAC Name4-bromo-N-[(2E)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-3,5-dimethoxy-N-methylbenzenesulfonamide
SMILESCO/N=C(/CN(C)S(=O)(=O)c1cc(OC)c(Br)c(OC)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C32H38BrCl2N3O6S/c1-37(45(40,41)24-19-29(42-2)31(33)30(20-24)43-3)21-28(36-44-4)25(22-10-11-26(34)27(35)18-22)12-15-38-16-13-32(39,14-17-38)23-8-6-5-7-9-23/h5-11,18-20,25,39H,12-17,21H2,1-4H3/b36-28-
InChIKeyFJYNPGICUQCMHN-DKJXEYTPSA-N
XLogP6.55
TPSA100.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.55
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-bromo-N-[(2E)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-3,5-dimethoxy-N-methylbenzenesulfonamide 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 4-bromo-N-[(2E)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-3,5-dimethoxy-N-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-[(2E)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-3,5-dimethoxy-N-methylbenzenesulfonamide (CID 177496089) is 4-bromo-N-[(2E)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-3,5-dimethoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(2E)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-3,5-dimethoxy-N-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(2E)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-3,5-dimethoxy-N-methylbenzenesulfonamide is CO/N=C(/CN(C)S(=O)(=O)c1cc(OC)c(Br)c(OC)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-bromo-N-[(2E)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-3,5-dimethoxy-N-methylbenzenesulfonamide?
The InChIKey is FJYNPGICUQCMHN-DKJXEYTPSA-N. The full InChI is InChI=1S/C32H38BrCl2N3O6S/c1-37(45(40,41)24-19-29(42-2)31(33)30(20-24)43-3)21-28(36-44-4)25(22-10-11-26(34)27(35)18-22)12-15-38-16-13-32(39,14-17-38)23-8-6-5-7-9-23/h5-11,18-20,25,39H,12-17,21H2,1-4H3/b36-28-.
What are the key properties of 4-bromo-N-[(2E)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-3,5-dimethoxy-N-methylbenzenesulfonamide?
4-bromo-N-[(2E)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-3,5-dimethoxy-N-methylbenzenesulfonamide has a molecular weight of 743.55 g/mol, XLogP of 6.55, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2E)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-3,5-dimethoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 177496089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).