N-[(2S,3R)-2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-8-yl]methanesulfonamide

C21H19F3N2O4S — CID 130391961

IUPACN-[(2S,3R)-2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-8-yl]methanesulfonamide
SMILESCOc1cc2c3c(ccc2cc1NS(C)(=O)=O)O[C@H](c1cc(F)c(F)cc1F)[C@@H](N)C3
InChIInChI=1S/C21H19F3N2O4S/c1-29-20-8-11-10(5-18(20)26-31(2,27)28)3-4-19-12(11)7-17(25)21(30-19)13-6-15(23)16(24)9-14(13)22/h3-6,8-9,17,21,26H,7,25H2,1-2H3/t17-,21+/m0/s1
InChIKeyDSAQPXUTUJAYBB-LAUBAEHRSA-N
MW452.45 g/mol
LogP3.64
Rot. Bonds4

About N-[(2S,3R)-2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-8-yl]methanesulfonamide

N-[(2S,3R)-2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-8-yl]methanesulfonamide (PubChem CID 130391961) has the molecular formula C21H19F3N2O4S and a molecular weight of 452.45 g/mol. Its IUPAC name is N-[(2S,3R)-2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-8-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-8-yl]methanesulfonamide
PubChem CID130391961
Molecular FormulaC21H19F3N2O4S
Molecular Weight452.45 g/mol
Exact Mass452.10
IUPAC NameN-[(2S,3R)-2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-8-yl]methanesulfonamide
SMILESCOc1cc2c3c(ccc2cc1NS(C)(=O)=O)O[C@H](c1cc(F)c(F)cc1F)[C@@H](N)C3
InChIInChI=1S/C21H19F3N2O4S/c1-29-20-8-11-10(5-18(20)26-31(2,27)28)3-4-19-12(11)7-17(25)21(30-19)13-6-15(23)16(24)9-14(13)22/h3-6,8-9,17,21,26H,7,25H2,1-2H3/t17-,21+/m0/s1
InChIKeyDSAQPXUTUJAYBB-LAUBAEHRSA-N
XLogP3.64
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-8-yl]methanesulfonamide?
The IUPAC name of N-[(2S,3R)-2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-8-yl]methanesulfonamide (CID 130391961) is N-[(2S,3R)-2-amino-9-methoxy-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-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-8-yl]methanesulfonamide?
The canonical SMILES for N-[(2S,3R)-2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-8-yl]methanesulfonamide is COc1cc2c3c(ccc2cc1NS(C)(=O)=O)O[C@H](c1cc(F)c(F)cc1F)[C@@H](N)C3.
What is the InChIKey of N-[(2S,3R)-2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-8-yl]methanesulfonamide?
The InChIKey is DSAQPXUTUJAYBB-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H19F3N2O4S/c1-29-20-8-11-10(5-18(20)26-31(2,27)28)3-4-19-12(11)7-17(25)21(30-19)13-6-15(23)16(24)9-14(13)22/h3-6,8-9,17,21,26H,7,25H2,1-2H3/t17-,21+/m0/s1.
What are the key properties of N-[(2S,3R)-2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-8-yl]methanesulfonamide?
N-[(2S,3R)-2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-8-yl]methanesulfonamide has a molecular weight of 452.45 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-8-yl]methanesulfonamide is sourced from PubChem (CID 130391961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).