[1-benzyl-5-fluoro-6-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-2-yl]-ethylcarbamic acid

C24H27FN4O4S — CID 90401876

IUPAC[1-benzyl-5-fluoro-6-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-2-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)C1Cc2cc(F)c(CNS(=O)(=O)c3cn(C)cn3)cc2C1Cc1ccccc1
InChIInChI=1S/C24H27FN4O4S/c1-3-29(24(30)31)22-12-17-11-21(25)18(13-27-34(32,33)23-14-28(2)15-26-23)10-19(17)20(22)9-16-7-5-4-6-8-16/h4-8,10-11,14-15,20,22,27H,3,9,12-13H2,1-2H3,(H,30,31)
InChIKeyROVKXDQAXUJZPL-UHFFFAOYSA-N
MW486.57 g/mol
LogP3.29
Rot. Bonds8

About [1-benzyl-5-fluoro-6-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-2-yl]-ethylcarbamic acid

[1-benzyl-5-fluoro-6-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-2-yl]-ethylcarbamic acid (PubChem CID 90401876) has the molecular formula C24H27FN4O4S and a molecular weight of 486.57 g/mol. Its IUPAC name is [1-benzyl-5-fluoro-6-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-2-yl]-ethylcarbamic acid.

Molecular Properties

Compound Name[1-benzyl-5-fluoro-6-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-2-yl]-ethylcarbamic acid
PubChem CID90401876
Molecular FormulaC24H27FN4O4S
Molecular Weight486.57 g/mol
Exact Mass486.17
IUPAC Name[1-benzyl-5-fluoro-6-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-2-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)C1Cc2cc(F)c(CNS(=O)(=O)c3cn(C)cn3)cc2C1Cc1ccccc1
InChIInChI=1S/C24H27FN4O4S/c1-3-29(24(30)31)22-12-17-11-21(25)18(13-27-34(32,33)23-14-28(2)15-26-23)10-19(17)20(22)9-16-7-5-4-6-8-16/h4-8,10-11,14-15,20,22,27H,3,9,12-13H2,1-2H3,(H,30,31)
InChIKeyROVKXDQAXUJZPL-UHFFFAOYSA-N
XLogP3.29
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-benzyl-5-fluoro-6-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-2-yl]-ethylcarbamic acid?
The IUPAC name of [1-benzyl-5-fluoro-6-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-2-yl]-ethylcarbamic acid (CID 90401876) is [1-benzyl-5-fluoro-6-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-2-yl]-ethylcarbamic acid.
What is the SMILES notation for [1-benzyl-5-fluoro-6-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-2-yl]-ethylcarbamic acid?
The canonical SMILES for [1-benzyl-5-fluoro-6-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-2-yl]-ethylcarbamic acid is CCN(C(=O)O)C1Cc2cc(F)c(CNS(=O)(=O)c3cn(C)cn3)cc2C1Cc1ccccc1.
What is the InChIKey of [1-benzyl-5-fluoro-6-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-2-yl]-ethylcarbamic acid?
The InChIKey is ROVKXDQAXUJZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O4S/c1-3-29(24(30)31)22-12-17-11-21(25)18(13-27-34(32,33)23-14-28(2)15-26-23)10-19(17)20(22)9-16-7-5-4-6-8-16/h4-8,10-11,14-15,20,22,27H,3,9,12-13H2,1-2H3,(H,30,31).
What are the key properties of [1-benzyl-5-fluoro-6-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-2-yl]-ethylcarbamic acid?
[1-benzyl-5-fluoro-6-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-2-yl]-ethylcarbamic acid has a molecular weight of 486.57 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-5-fluoro-6-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-2-yl]-ethylcarbamic acid is sourced from PubChem (CID 90401876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).