N-[(5-cyano-2-nitrophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiophene-2-sulfonamide

C21H19N3O5S2 — CID 58666174

IUPACN-[(5-cyano-2-nitrophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiophene-2-sulfonamide
SMILESN#Cc1ccc([N+](=O)[O-])c(CN([C@@H](CO)Cc2ccccc2)S(=O)(=O)c2cccs2)c1
InChIInChI=1S/C21H19N3O5S2/c22-13-17-8-9-20(24(26)27)18(11-17)14-23(31(28,29)21-7-4-10-30-21)19(15-25)12-16-5-2-1-3-6-16/h1-11,19,25H,12,14-15H2/t19-/m1/s1
InChIKeyFTRWHMCJQMAHDE-LJQANCHMSA-N
MW457.53 g/mol
LogP3.32
Rot. Bonds9

About N-[(5-cyano-2-nitrophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiophene-2-sulfonamide

N-[(5-cyano-2-nitrophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiophene-2-sulfonamide (PubChem CID 58666174) has the molecular formula C21H19N3O5S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[(5-cyano-2-nitrophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(5-cyano-2-nitrophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiophene-2-sulfonamide
PubChem CID58666174
Molecular FormulaC21H19N3O5S2
Molecular Weight457.53 g/mol
Exact Mass457.08
IUPAC NameN-[(5-cyano-2-nitrophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiophene-2-sulfonamide
SMILESN#Cc1ccc([N+](=O)[O-])c(CN([C@@H](CO)Cc2ccccc2)S(=O)(=O)c2cccs2)c1
InChIInChI=1S/C21H19N3O5S2/c22-13-17-8-9-20(24(26)27)18(11-17)14-23(31(28,29)21-7-4-10-30-21)19(15-25)12-16-5-2-1-3-6-16/h1-11,19,25H,12,14-15H2/t19-/m1/s1
InChIKeyFTRWHMCJQMAHDE-LJQANCHMSA-N
XLogP3.32
TPSA124.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[(5-cyano-2-nitrophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[(5-cyano-2-nitrophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiophene-2-sulfonamide (CID 58666174) is N-[(5-cyano-2-nitrophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[(5-cyano-2-nitrophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[(5-cyano-2-nitrophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiophene-2-sulfonamide is N#Cc1ccc([N+](=O)[O-])c(CN([C@@H](CO)Cc2ccccc2)S(=O)(=O)c2cccs2)c1.
What is the InChIKey of N-[(5-cyano-2-nitrophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiophene-2-sulfonamide?
The InChIKey is FTRWHMCJQMAHDE-LJQANCHMSA-N. The full InChI is InChI=1S/C21H19N3O5S2/c22-13-17-8-9-20(24(26)27)18(11-17)14-23(31(28,29)21-7-4-10-30-21)19(15-25)12-16-5-2-1-3-6-16/h1-11,19,25H,12,14-15H2/t19-/m1/s1.
What are the key properties of N-[(5-cyano-2-nitrophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiophene-2-sulfonamide?
N-[(5-cyano-2-nitrophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiophene-2-sulfonamide has a molecular weight of 457.53 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyano-2-nitrophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 58666174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).