N-[(2S,3R)-2-benzyl-3-hydroxy-1-(N-methylsulfonylanilino)-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]sulfanylbenzamide

C33H34F3N3O4S2 — CID 87913505

IUPACN-[(2S,3R)-2-benzyl-3-hydroxy-1-(N-methylsulfonylanilino)-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]sulfanylbenzamide
SMILESCS(=O)(=O)N(c1ccccc1)C(SNC(=O)c1ccccc1)[C@@H](Cc1ccccc1)[C@@H](O)CNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C33H34F3N3O4S2/c1-45(42,43)39(28-18-9-4-10-19-28)32(44-38-31(41)26-15-7-3-8-16-26)29(21-24-12-5-2-6-13-24)30(40)23-37-22-25-14-11-17-27(20-25)33(34,35)36/h2-20,29-30,32,37,40H,21-23H2,1H3,(H,38,41)/t29-,30-,32?/m0/s1
InChIKeyJIKLBMBQNMXCMG-XNVRKLAPSA-N
MW657.78 g/mol
LogP5.89
Rot. Bonds14

About N-[(2S,3R)-2-benzyl-3-hydroxy-1-(N-methylsulfonylanilino)-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]sulfanylbenzamide

N-[(2S,3R)-2-benzyl-3-hydroxy-1-(N-methylsulfonylanilino)-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]sulfanylbenzamide (PubChem CID 87913505) has the molecular formula C33H34F3N3O4S2 and a molecular weight of 657.78 g/mol. Its IUPAC name is N-[(2S,3R)-2-benzyl-3-hydroxy-1-(N-methylsulfonylanilino)-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-benzyl-3-hydroxy-1-(N-methylsulfonylanilino)-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]sulfanylbenzamide
PubChem CID87913505
Molecular FormulaC33H34F3N3O4S2
Molecular Weight657.78 g/mol
Exact Mass657.19
IUPAC NameN-[(2S,3R)-2-benzyl-3-hydroxy-1-(N-methylsulfonylanilino)-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]sulfanylbenzamide
SMILESCS(=O)(=O)N(c1ccccc1)C(SNC(=O)c1ccccc1)[C@@H](Cc1ccccc1)[C@@H](O)CNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C33H34F3N3O4S2/c1-45(42,43)39(28-18-9-4-10-19-28)32(44-38-31(41)26-15-7-3-8-16-26)29(21-24-12-5-2-6-13-24)30(40)23-37-22-25-14-11-17-27(20-25)33(34,35)36/h2-20,29-30,32,37,40H,21-23H2,1H3,(H,38,41)/t29-,30-,32?/m0/s1
InChIKeyJIKLBMBQNMXCMG-XNVRKLAPSA-N
XLogP5.89
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.78
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2S,3R)-2-benzyl-3-hydroxy-1-(N-methylsulfonylanilino)-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]sulfanylbenzamide 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 N-[(2S,3R)-2-benzyl-3-hydroxy-1-(N-methylsulfonylanilino)-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]sulfanylbenzamide?
The IUPAC name of N-[(2S,3R)-2-benzyl-3-hydroxy-1-(N-methylsulfonylanilino)-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]sulfanylbenzamide (CID 87913505) is N-[(2S,3R)-2-benzyl-3-hydroxy-1-(N-methylsulfonylanilino)-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]sulfanylbenzamide.
What is the SMILES notation for N-[(2S,3R)-2-benzyl-3-hydroxy-1-(N-methylsulfonylanilino)-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]sulfanylbenzamide?
The canonical SMILES for N-[(2S,3R)-2-benzyl-3-hydroxy-1-(N-methylsulfonylanilino)-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]sulfanylbenzamide is CS(=O)(=O)N(c1ccccc1)C(SNC(=O)c1ccccc1)[C@@H](Cc1ccccc1)[C@@H](O)CNCc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(2S,3R)-2-benzyl-3-hydroxy-1-(N-methylsulfonylanilino)-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]sulfanylbenzamide?
The InChIKey is JIKLBMBQNMXCMG-XNVRKLAPSA-N. The full InChI is InChI=1S/C33H34F3N3O4S2/c1-45(42,43)39(28-18-9-4-10-19-28)32(44-38-31(41)26-15-7-3-8-16-26)29(21-24-12-5-2-6-13-24)30(40)23-37-22-25-14-11-17-27(20-25)33(34,35)36/h2-20,29-30,32,37,40H,21-23H2,1H3,(H,38,41)/t29-,30-,32?/m0/s1.
What are the key properties of N-[(2S,3R)-2-benzyl-3-hydroxy-1-(N-methylsulfonylanilino)-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]sulfanylbenzamide?
N-[(2S,3R)-2-benzyl-3-hydroxy-1-(N-methylsulfonylanilino)-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]sulfanylbenzamide has a molecular weight of 657.78 g/mol, XLogP of 5.89, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-benzyl-3-hydroxy-1-(N-methylsulfonylanilino)-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]sulfanylbenzamide is sourced from PubChem (CID 87913505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).