2-(benzenesulfonylmethyl)-4-(4-fluorophenyl)benzoic acid;4-(4-methylnaphthalen-1-yl)-2-[(4-phenoxyphenyl)sulfonylmethyl]benzoic acid;1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;1-[3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1H-indol-2-yl]ethanone

C102H83FN2O14S2 — CID 158283887

IUPAC2-(benzenesulfonylmethyl)-4-(4-fluorophenyl)benzoic acid;4-(4-methylnaphthalen-1-yl)-2-[(4-phenoxyphenyl)sulfonylmethyl]benzoic acid;1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;1-[3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1H-indol-2-yl]ethanone
SMILESCC(=O)c1[nH]c2cc(-c3ccccc3)ccc2c1CCCOc1cccc2ccccc12.Cc1ccc(-c2ccc(C(=O)O)c(CS(=O)(=O)c3ccc(Oc4ccccc4)cc3)c2)c2ccccc12.O=C(O)c1cc2ccccc2n1CCCOc1cccc2ccccc12.O=C(O)c1ccc(-c2ccc(F)cc2)cc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C31H24O5S.C29H25NO2.C22H19NO3.C20H15FO4S/c1-21-11-17-28(30-10-6-5-9-27(21)30)22-12-18-29(31(32)33)23(19-22)20-37(34,35)26-15-13-25(14-16-26)36-24-7-3-2-4-8-24;1-20(31)29-26(14-8-18-32-28-15-7-12-22-11-5-6-13-24(22)28)25-17-16-23(19-27(25)30-29)21-9-3-2-4-10-21;24-22(25)20-15-17-8-2-4-11-19(17)23(20)13-6-14-26-21-12-5-9-16-7-1-3-10-18(16)21;21-17-9-6-14(7-10-17)15-8-11-19(20(22)23)16(12-15)13-26(24,25)18-4-2-1-3-5-18/h2-19H,20H2,1H3,(H,32,33);2-7,9-13,15-17,19,30H,8,14,18H2,1H3;1-5,7-12,15H,6,13-14H2,(H,24,25);1-12H,13H2,(H,22,23)
InChIKeyGKNOODILQMEHPM-UHFFFAOYSA-N
MW1643.92 g/mol
LogP23.61
Rot. Bonds25

About 2-(benzenesulfonylmethyl)-4-(4-fluorophenyl)benzoic acid;4-(4-methylnaphthalen-1-yl)-2-[(4-phenoxyphenyl)sulfonylmethyl]benzoic acid;1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;1-[3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1H-indol-2-yl]ethanone

2-(benzenesulfonylmethyl)-4-(4-fluorophenyl)benzoic acid;4-(4-methylnaphthalen-1-yl)-2-[(4-phenoxyphenyl)sulfonylmethyl]benzoic acid;1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;1-[3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1H-indol-2-yl]ethanone (PubChem CID 158283887) has the molecular formula C102H83FN2O14S2 and a molecular weight of 1643.92 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-4-(4-fluorophenyl)benzoic acid;4-(4-methylnaphthalen-1-yl)-2-[(4-phenoxyphenyl)sulfonylmethyl]benzoic acid;1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;1-[3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1H-indol-2-yl]ethanone.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-4-(4-fluorophenyl)benzoic acid;4-(4-methylnaphthalen-1-yl)-2-[(4-phenoxyphenyl)sulfonylmethyl]benzoic acid;1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;1-[3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1H-indol-2-yl]ethanone
PubChem CID158283887
Molecular FormulaC102H83FN2O14S2
Molecular Weight1643.92 g/mol
Exact Mass1642.53
IUPAC Name2-(benzenesulfonylmethyl)-4-(4-fluorophenyl)benzoic acid;4-(4-methylnaphthalen-1-yl)-2-[(4-phenoxyphenyl)sulfonylmethyl]benzoic acid;1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;1-[3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1H-indol-2-yl]ethanone
SMILESCC(=O)c1[nH]c2cc(-c3ccccc3)ccc2c1CCCOc1cccc2ccccc12.Cc1ccc(-c2ccc(C(=O)O)c(CS(=O)(=O)c3ccc(Oc4ccccc4)cc3)c2)c2ccccc12.O=C(O)c1cc2ccccc2n1CCCOc1cccc2ccccc12.O=C(O)c1ccc(-c2ccc(F)cc2)cc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C31H24O5S.C29H25NO2.C22H19NO3.C20H15FO4S/c1-21-11-17-28(30-10-6-5-9-27(21)30)22-12-18-29(31(32)33)23(19-22)20-37(34,35)26-15-13-25(14-16-26)36-24-7-3-2-4-8-24;1-20(31)29-26(14-8-18-32-28-15-7-12-22-11-5-6-13-24(22)28)25-17-16-23(19-27(25)30-29)21-9-3-2-4-10-21;24-22(25)20-15-17-8-2-4-11-19(17)23(20)13-6-14-26-21-12-5-9-16-7-1-3-10-18(16)21;21-17-9-6-14(7-10-17)15-8-11-19(20(22)23)16(12-15)13-26(24,25)18-4-2-1-3-5-18/h2-19H,20H2,1H3,(H,32,33);2-7,9-13,15-17,19,30H,8,14,18H2,1H3;1-5,7-12,15H,6,13-14H2,(H,24,25);1-12H,13H2,(H,22,23)
InChIKeyGKNOODILQMEHPM-UHFFFAOYSA-N
XLogP23.61
TPSA245.66 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001643.92
LogP ≤ 523.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(benzenesulfonylmethyl)-4-(4-fluorophenyl)benzoic acid;4-(4-methylnaphthalen-1-yl)-2-[(4-phenoxyphenyl)sulfonylmethyl]benzoic acid;1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;1-[3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1H-indol-2-yl]ethanone with MolForge

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Related Compounds

[4-[3-[2-(methylsulfonylcarbamoyl)indol-1-yl]propoxy]naphthalen-1-yl] 3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylate
CID 123229973
ethyl 1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
CID 90082821
7-naphthalen-2-yl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
CID 25144754
1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;hydrochloride
CID 175730080
[3-(3,5-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate
CID 118339924
7-(4-methyl-2-phenyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
CID 68936564
[3-[3-(dimethylsulfamoyl)phenyl]-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate
CID 118340081
1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indole-2-carboxylic acid
CID 11775185
3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylic acid
CID 90079777
3-(benzenesulfonylmethyl)-1-methylquinolin-2-one
CID 18801719
5-chloro-3-(3-naphthalen-1-yloxypropyl)-7-phenyl-1H-indole-2-carboxylic acid
CID 25144192
3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
CID 25101053

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-4-(4-fluorophenyl)benzoic acid;4-(4-methylnaphthalen-1-yl)-2-[(4-phenoxyphenyl)sulfonylmethyl]benzoic acid;1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;1-[3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1H-indol-2-yl]ethanone?
The IUPAC name of 2-(benzenesulfonylmethyl)-4-(4-fluorophenyl)benzoic acid;4-(4-methylnaphthalen-1-yl)-2-[(4-phenoxyphenyl)sulfonylmethyl]benzoic acid;1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;1-[3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1H-indol-2-yl]ethanone (CID 158283887) is 2-(benzenesulfonylmethyl)-4-(4-fluorophenyl)benzoic acid;4-(4-methylnaphthalen-1-yl)-2-[(4-phenoxyphenyl)sulfonylmethyl]benzoic acid;1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;1-[3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1H-indol-2-yl]ethanone.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-4-(4-fluorophenyl)benzoic acid;4-(4-methylnaphthalen-1-yl)-2-[(4-phenoxyphenyl)sulfonylmethyl]benzoic acid;1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;1-[3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1H-indol-2-yl]ethanone?
The canonical SMILES for 2-(benzenesulfonylmethyl)-4-(4-fluorophenyl)benzoic acid;4-(4-methylnaphthalen-1-yl)-2-[(4-phenoxyphenyl)sulfonylmethyl]benzoic acid;1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;1-[3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1H-indol-2-yl]ethanone is CC(=O)c1[nH]c2cc(-c3ccccc3)ccc2c1CCCOc1cccc2ccccc12.Cc1ccc(-c2ccc(C(=O)O)c(CS(=O)(=O)c3ccc(Oc4ccccc4)cc3)c2)c2ccccc12.O=C(O)c1cc2ccccc2n1CCCOc1cccc2ccccc12.O=C(O)c1ccc(-c2ccc(F)cc2)cc1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-4-(4-fluorophenyl)benzoic acid;4-(4-methylnaphthalen-1-yl)-2-[(4-phenoxyphenyl)sulfonylmethyl]benzoic acid;1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;1-[3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1H-indol-2-yl]ethanone?
The InChIKey is GKNOODILQMEHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24O5S.C29H25NO2.C22H19NO3.C20H15FO4S/c1-21-11-17-28(30-10-6-5-9-27(21)30)22-12-18-29(31(32)33)23(19-22)20-37(34,35)26-15-13-25(14-16-26)36-24-7-3-2-4-8-24;1-20(31)29-26(14-8-18-32-28-15-7-12-22-11-5-6-13-24(22)28)25-17-16-23(19-27(25)30-29)21-9-3-2-4-10-21;24-22(25)20-15-17-8-2-4-11-19(17)23(20)13-6-14-26-21-12-5-9-16-7-1-3-10-18(16)21;21-17-9-6-14(7-10-17)15-8-11-19(20(22)23)16(12-15)13-26(24,25)18-4-2-1-3-5-18/h2-19H,20H2,1H3,(H,32,33);2-7,9-13,15-17,19,30H,8,14,18H2,1H3;1-5,7-12,15H,6,13-14H2,(H,24,25);1-12H,13H2,(H,22,23).
What are the key properties of 2-(benzenesulfonylmethyl)-4-(4-fluorophenyl)benzoic acid;4-(4-methylnaphthalen-1-yl)-2-[(4-phenoxyphenyl)sulfonylmethyl]benzoic acid;1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;1-[3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1H-indol-2-yl]ethanone?
2-(benzenesulfonylmethyl)-4-(4-fluorophenyl)benzoic acid;4-(4-methylnaphthalen-1-yl)-2-[(4-phenoxyphenyl)sulfonylmethyl]benzoic acid;1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;1-[3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1H-indol-2-yl]ethanone has a molecular weight of 1643.92 g/mol, XLogP of 23.61, 25 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-4-(4-fluorophenyl)benzoic acid;4-(4-methylnaphthalen-1-yl)-2-[(4-phenoxyphenyl)sulfonylmethyl]benzoic acid;1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;1-[3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1H-indol-2-yl]ethanone is sourced from PubChem (CID 158283887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).