N-[2-[[(3S,4S)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide

C23H28N4O4S — CID 71245618

IUPACN-[2-[[(3S,4S)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCN[C@@H]1COc2ccc(OCCNS(=O)(=O)c3cn(C)cn3)cc2[C@@H]1Cc1ccccc1
InChIInChI=1S/C23H28N4O4S/c1-24-21-15-31-22-9-8-18(13-20(22)19(21)12-17-6-4-3-5-7-17)30-11-10-26-32(28,29)23-14-27(2)16-25-23/h3-9,13-14,16,19,21,24,26H,10-12,15H2,1-2H3/t19-,21+/m0/s1
InChIKeyZLWVABJDVYDIMM-PZJWPPBQSA-N
MW456.57 g/mol
LogP2.08
Rot. Bonds9

About N-[2-[[(3S,4S)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide

N-[2-[[(3S,4S)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide (PubChem CID 71245618) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[2-[[(3S,4S)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[[(3S,4S)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide
PubChem CID71245618
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC NameN-[2-[[(3S,4S)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCN[C@@H]1COc2ccc(OCCNS(=O)(=O)c3cn(C)cn3)cc2[C@@H]1Cc1ccccc1
InChIInChI=1S/C23H28N4O4S/c1-24-21-15-31-22-9-8-18(13-20(22)19(21)12-17-6-4-3-5-7-17)30-11-10-26-32(28,29)23-14-27(2)16-25-23/h3-9,13-14,16,19,21,24,26H,10-12,15H2,1-2H3/t19-,21+/m0/s1
InChIKeyZLWVABJDVYDIMM-PZJWPPBQSA-N
XLogP2.08
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S,4S)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[2-[[(3S,4S)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide (CID 71245618) is N-[2-[[(3S,4S)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[2-[[(3S,4S)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[2-[[(3S,4S)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide is CN[C@@H]1COc2ccc(OCCNS(=O)(=O)c3cn(C)cn3)cc2[C@@H]1Cc1ccccc1.
What is the InChIKey of N-[2-[[(3S,4S)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is ZLWVABJDVYDIMM-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-24-21-15-31-22-9-8-18(13-20(22)19(21)12-17-6-4-3-5-7-17)30-11-10-26-32(28,29)23-14-27(2)16-25-23/h3-9,13-14,16,19,21,24,26H,10-12,15H2,1-2H3/t19-,21+/m0/s1.
What are the key properties of N-[2-[[(3S,4S)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide?
N-[2-[[(3S,4S)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 456.57 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3S,4S)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 71245618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).