methyl 4-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methylsulfamoyl]benzoate

C18H19NO5S — CID 95986142

IUPACmethyl 4-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC[C@]2(O)CCc3ccccc32)cc1
InChIInChI=1S/C18H19NO5S/c1-24-17(20)14-6-8-15(9-7-14)25(22,23)19-12-18(21)11-10-13-4-2-3-5-16(13)18/h2-9,19,21H,10-12H2,1H3/t18-/m1/s1
InChIKeyJZIDOSVKXIUSKI-GOSISDBHSA-N
MW361.42 g/mol
LogP1.59
Rot. Bonds5

About methyl 4-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methylsulfamoyl]benzoate

methyl 4-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methylsulfamoyl]benzoate (PubChem CID 95986142) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is methyl 4-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methylsulfamoyl]benzoate
PubChem CID95986142
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Namemethyl 4-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC[C@]2(O)CCc3ccccc32)cc1
InChIInChI=1S/C18H19NO5S/c1-24-17(20)14-6-8-15(9-7-14)25(22,23)19-12-18(21)11-10-13-4-2-3-5-16(13)18/h2-9,19,21H,10-12H2,1H3/t18-/m1/s1
InChIKeyJZIDOSVKXIUSKI-GOSISDBHSA-N
XLogP1.59
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methylsulfamoyl]benzoate with MolForge

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Related Compounds

N-[[(1R)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]benzenesulfonamide
CID 95983148
methyl 4-[[(1R)-1-hydroxy-2,3-dihydroinden-1-yl]methylcarbamoyl]benzoate
CID 95983100
N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-4-propylbenzenesulfonamide
CID 90499106
3-acetyl-N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]benzenesulfonamide
CID 90499105
N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-methoxybenzenesulfonamide
CID 90499095
methyl 4-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoate
CID 65112879
N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-2,5-dimethoxybenzenesulfonamide
CID 71782189
methyl 4-[(1-aminocyclohexyl)methylsulfamoyl]benzoate;hydrochloride
CID 119958825
N-[[(1S)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-methylpyrazole-4-sulfonamide
CID 97075661
methyl 4-[[(3S)-3-methoxythiolan-3-yl]methylsulfamoyl]benzoate
CID 97414750
methyl 3-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methylsulfamoyl]-4-methoxybenzoate
CID 100731990
1-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(2-methoxy-2-methylpropyl)urea
CID 75387842

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methylsulfamoyl]benzoate?
The IUPAC name of methyl 4-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methylsulfamoyl]benzoate (CID 95986142) is methyl 4-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methylsulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)NC[C@]2(O)CCc3ccccc32)cc1.
What is the InChIKey of methyl 4-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methylsulfamoyl]benzoate?
The InChIKey is JZIDOSVKXIUSKI-GOSISDBHSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-24-17(20)14-6-8-15(9-7-14)25(22,23)19-12-18(21)11-10-13-4-2-3-5-16(13)18/h2-9,19,21H,10-12H2,1H3/t18-/m1/s1.
What are the key properties of methyl 4-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methylsulfamoyl]benzoate?
methyl 4-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methylsulfamoyl]benzoate has a molecular weight of 361.42 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methylsulfamoyl]benzoate is sourced from PubChem (CID 95986142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).