2-(cyclopropylmethylsulfonyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

C14H16FNO4S — CID 167761776

IUPAC2-(cyclopropylmethylsulfonyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESO=C(O)c1ccc(F)c2c1CN(S(=O)(=O)CC1CC1)CC2
InChIInChI=1S/C14H16FNO4S/c15-13-4-3-11(14(17)18)12-7-16(6-5-10(12)13)21(19,20)8-9-1-2-9/h3-4,9H,1-2,5-8H2,(H,17,18)
InChIKeyPZIHBEXFBMAQTB-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.62
Rot. Bonds4

About 2-(cyclopropylmethylsulfonyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

2-(cyclopropylmethylsulfonyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (PubChem CID 167761776) has the molecular formula C14H16FNO4S and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-(cyclopropylmethylsulfonyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name2-(cyclopropylmethylsulfonyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
PubChem CID167761776
Molecular FormulaC14H16FNO4S
Molecular Weight313.35 g/mol
Exact Mass313.08
IUPAC Name2-(cyclopropylmethylsulfonyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESO=C(O)c1ccc(F)c2c1CN(S(=O)(=O)CC1CC1)CC2
InChIInChI=1S/C14H16FNO4S/c15-13-4-3-11(14(17)18)12-7-16(6-5-10(12)13)21(19,20)8-9-1-2-9/h3-4,9H,1-2,5-8H2,(H,17,18)
InChIKeyPZIHBEXFBMAQTB-UHFFFAOYSA-N
XLogP1.62
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(Cyclopropylsulfonyl)piperidin-3-yl]benzoic acid
CID 72860220
3-[1-(Isopropylsulfonyl)piperidin-3-yl]benzoic acid
CID 72873658
3-[1-(Propylsulfonyl)piperidin-3-yl]benzoic acid
CID 72936460
4-Fluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoic acid
CID 53803922
3,4-Difluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoic acid
CID 57138773
4-fluoro-3,4-dihydro-1H-isoquinoline-2,8-dicarboxylic acid
CID 175291059
5-Fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid
CID 55171743
2-[(1,1-Dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorobenzoic acid
CID 63289197
2-[(1,1-Dioxo-1,2-thiazolidin-2-yl)methyl]-5-fluorobenzoic acid
CID 63292959
5-Fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoic acid
CID 63293169
3-{1-[(4-Fluorobenzyl)sulfonyl]piperidin-3-yl}benzoic acid
CID 72890844
5-Fluoro-2-[[methyl(2-methylsulfonylethyl)amino]methyl]benzoic acid
CID 79859341

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylsulfonyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The IUPAC name of 2-(cyclopropylmethylsulfonyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (CID 167761776) is 2-(cyclopropylmethylsulfonyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.
What is the SMILES notation for 2-(cyclopropylmethylsulfonyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The canonical SMILES for 2-(cyclopropylmethylsulfonyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is O=C(O)c1ccc(F)c2c1CN(S(=O)(=O)CC1CC1)CC2.
What is the InChIKey of 2-(cyclopropylmethylsulfonyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The InChIKey is PZIHBEXFBMAQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4S/c15-13-4-3-11(14(17)18)12-7-16(6-5-10(12)13)21(19,20)8-9-1-2-9/h3-4,9H,1-2,5-8H2,(H,17,18).
What are the key properties of 2-(cyclopropylmethylsulfonyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
2-(cyclopropylmethylsulfonyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid has a molecular weight of 313.35 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylsulfonyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is sourced from PubChem (CID 167761776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).