N-[(2S,3R)-2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-8-yl]methanesulfonamide

C20H17F3N2O3S — CID 130392003

IUPACN-[(2S,3R)-2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-8-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c3c(ccc2c1)O[C@H](c1cc(F)c(F)cc1F)[C@@H](N)C3
InChIInChI=1S/C20H17F3N2O3S/c1-29(26,27)25-11-3-4-12-10(6-11)2-5-19-13(12)8-18(24)20(28-19)14-7-16(22)17(23)9-15(14)21/h2-7,9,18,20,25H,8,24H2,1H3/t18-,20+/m0/s1
InChIKeyWVIFQSHXWACPEI-AZUAARDMSA-N
MW422.43 g/mol
LogP3.63
Rot. Bonds3

About N-[(2S,3R)-2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-8-yl]methanesulfonamide

N-[(2S,3R)-2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-8-yl]methanesulfonamide (PubChem CID 130392003) has the molecular formula C20H17F3N2O3S and a molecular weight of 422.43 g/mol. Its IUPAC name is N-[(2S,3R)-2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-8-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-8-yl]methanesulfonamide
PubChem CID130392003
Molecular FormulaC20H17F3N2O3S
Molecular Weight422.43 g/mol
Exact Mass422.09
IUPAC NameN-[(2S,3R)-2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-8-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c3c(ccc2c1)O[C@H](c1cc(F)c(F)cc1F)[C@@H](N)C3
InChIInChI=1S/C20H17F3N2O3S/c1-29(26,27)25-11-3-4-12-10(6-11)2-5-19-13(12)8-18(24)20(28-19)14-7-16(22)17(23)9-15(14)21/h2-7,9,18,20,25H,8,24H2,1H3/t18-,20+/m0/s1
InChIKeyWVIFQSHXWACPEI-AZUAARDMSA-N
XLogP3.63
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[(2S,3R)-2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-8-yl]methanesulfonamide 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-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-8-yl]methanesulfonamide?
The IUPAC name of N-[(2S,3R)-2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-8-yl]methanesulfonamide (CID 130392003) is N-[(2S,3R)-2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-8-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S,3R)-2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-8-yl]methanesulfonamide?
The canonical SMILES for N-[(2S,3R)-2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-8-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2c3c(ccc2c1)O[C@H](c1cc(F)c(F)cc1F)[C@@H](N)C3.
What is the InChIKey of N-[(2S,3R)-2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-8-yl]methanesulfonamide?
The InChIKey is WVIFQSHXWACPEI-AZUAARDMSA-N. The full InChI is InChI=1S/C20H17F3N2O3S/c1-29(26,27)25-11-3-4-12-10(6-11)2-5-19-13(12)8-18(24)20(28-19)14-7-16(22)17(23)9-15(14)21/h2-7,9,18,20,25H,8,24H2,1H3/t18-,20+/m0/s1.
What are the key properties of N-[(2S,3R)-2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-8-yl]methanesulfonamide?
N-[(2S,3R)-2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-8-yl]methanesulfonamide has a molecular weight of 422.43 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-8-yl]methanesulfonamide is sourced from PubChem (CID 130392003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).