methyl 2-[1-[[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]sulfamoylmethyl]cyclopropyl]acetate

C16H20FNO4S — CID 95788631

IUPACmethyl 2-[1-[[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]sulfamoylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)N[C@H]2CCc3cc(F)ccc32)CC1
InChIInChI=1S/C16H20FNO4S/c1-22-15(19)9-16(6-7-16)10-23(20,21)18-14-5-2-11-8-12(17)3-4-13(11)14/h3-4,8,14,18H,2,5-7,9-10H2,1H3/t14-/m0/s1
InChIKeyXGHYRJFREUSDCH-AWEZNQCLSA-N
MW341.40 g/mol
LogP2.08
Rot. Bonds6

About methyl 2-[1-[[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]sulfamoylmethyl]cyclopropyl]acetate

methyl 2-[1-[[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]sulfamoylmethyl]cyclopropyl]acetate (PubChem CID 95788631) has the molecular formula C16H20FNO4S and a molecular weight of 341.40 g/mol. Its IUPAC name is methyl 2-[1-[[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]sulfamoylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]sulfamoylmethyl]cyclopropyl]acetate
PubChem CID95788631
Molecular FormulaC16H20FNO4S
Molecular Weight341.40 g/mol
Exact Mass341.11
IUPAC Namemethyl 2-[1-[[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]sulfamoylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)N[C@H]2CCc3cc(F)ccc32)CC1
InChIInChI=1S/C16H20FNO4S/c1-22-15(19)9-16(6-7-16)10-23(20,21)18-14-5-2-11-8-12(17)3-4-13(11)14/h3-4,8,14,18H,2,5-7,9-10H2,1H3/t14-/m0/s1
InChIKeyXGHYRJFREUSDCH-AWEZNQCLSA-N
XLogP2.08
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-1-(2-methoxyethyl)cyclopropane-1-sulfonamide
CID 136571347
methyl 3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]propanoate
CID 116530837
1-[(6-fluoro-2,3-dihydro-1H-inden-1-yl)sulfamoylmethyl]cyclopropane-1-carboxylic acid
CID 154766912
methyl 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]acetate
CID 116650191
1-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]urea
CID 111974189
5-fluoro-N-(1-methylsulfonylpropan-2-yl)-2,3-dihydro-1H-inden-1-amine
CID 115889805
methyl 1-amino-6-fluoro-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 115033822
N-[2-[[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]propanamide
CID 94212219
1-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111438432
(2S)-2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]butan-1-ol
CID 104980476
3-(6-fluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)propanoic acid
CID 83985242
3-amino-N-(5-fluoro-2,3-dihydro-1H-inden-1-yl)butanamide
CID 119745353

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]sulfamoylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]sulfamoylmethyl]cyclopropyl]acetate (CID 95788631) is methyl 2-[1-[[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]sulfamoylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]sulfamoylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]sulfamoylmethyl]cyclopropyl]acetate is COC(=O)CC1(CS(=O)(=O)N[C@H]2CCc3cc(F)ccc32)CC1.
What is the InChIKey of methyl 2-[1-[[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]sulfamoylmethyl]cyclopropyl]acetate?
The InChIKey is XGHYRJFREUSDCH-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20FNO4S/c1-22-15(19)9-16(6-7-16)10-23(20,21)18-14-5-2-11-8-12(17)3-4-13(11)14/h3-4,8,14,18H,2,5-7,9-10H2,1H3/t14-/m0/s1.
What are the key properties of methyl 2-[1-[[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]sulfamoylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]sulfamoylmethyl]cyclopropyl]acetate has a molecular weight of 341.40 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]sulfamoylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 95788631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).