N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3-nitrophenyl)sulfonylamino]benzamide

C22H19N3O5S2 — CID 41083223

IUPACN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3-nitrophenyl)sulfonylamino]benzamide
SMILESO=C(N[C@H]1CCSc2ccccc21)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H19N3O5S2/c26-22(23-20-12-13-31-21-7-2-1-6-19(20)21)15-8-10-16(11-9-15)24-32(29,30)18-5-3-4-17(14-18)25(27)28/h1-11,14,20,24H,12-13H2,(H,23,26)/t20-/m0/s1
InChIKeyFSJVAUUWNGBPOI-FQEVSTJZSA-N
MW469.54 g/mol
LogP4.36
Rot. Bonds6

About N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3-nitrophenyl)sulfonylamino]benzamide

N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3-nitrophenyl)sulfonylamino]benzamide (PubChem CID 41083223) has the molecular formula C22H19N3O5S2 and a molecular weight of 469.54 g/mol. Its IUPAC name is N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3-nitrophenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3-nitrophenyl)sulfonylamino]benzamide
PubChem CID41083223
Molecular FormulaC22H19N3O5S2
Molecular Weight469.54 g/mol
Exact Mass469.08
IUPAC NameN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3-nitrophenyl)sulfonylamino]benzamide
SMILESO=C(N[C@H]1CCSc2ccccc21)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H19N3O5S2/c26-22(23-20-12-13-31-21-7-2-1-6-19(20)21)15-8-10-16(11-9-15)24-32(29,30)18-5-3-4-17(14-18)25(27)28/h1-11,14,20,24H,12-13H2,(H,23,26)/t20-/m0/s1
InChIKeyFSJVAUUWNGBPOI-FQEVSTJZSA-N
XLogP4.36
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(methylsulfamoyl)benzamide
CID 41176413
N-[4-(cyclopropanecarbonyl)phenyl]-3-nitrobenzenesulfonamide
CID 110604241
N-[4-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylbenzamide
CID 22772942
4-[(3-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)benzamide
CID 18108738
N-(4-fluorophenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26594001
4-[(3-nitrophenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7724531
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(ethylsulfamoyl)benzamide
CID 26006999
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)benzamide
CID 7678486
4-[(3-nitrophenyl)sulfonylamino]-N-propylbenzamide
CID 18104911
N-[4-[[(3-chlorobenzoyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 27605649
N-(3-hydroxy-2-pyridinyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 18109617
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 8891035

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3-nitrophenyl)sulfonylamino]benzamide?
The IUPAC name of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3-nitrophenyl)sulfonylamino]benzamide (CID 41083223) is N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3-nitrophenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3-nitrophenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3-nitrophenyl)sulfonylamino]benzamide is O=C(N[C@H]1CCSc2ccccc21)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3-nitrophenyl)sulfonylamino]benzamide?
The InChIKey is FSJVAUUWNGBPOI-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19N3O5S2/c26-22(23-20-12-13-31-21-7-2-1-6-19(20)21)15-8-10-16(11-9-15)24-32(29,30)18-5-3-4-17(14-18)25(27)28/h1-11,14,20,24H,12-13H2,(H,23,26)/t20-/m0/s1.
What are the key properties of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3-nitrophenyl)sulfonylamino]benzamide?
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3-nitrophenyl)sulfonylamino]benzamide has a molecular weight of 469.54 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3-nitrophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 41083223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).