3-chloro-4-[[(2S,6S)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]methyl]benzoic acid

C30H24ClF8NO4S — CID 138592501

IUPAC3-chloro-4-[[(2S,6S)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CC[C@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CCC[C@H]23)c(Cl)c1
InChIInChI=1S/C30H24ClF8NO4S/c31-24-15-18(26(41)42)4-5-19(24)16-40-13-12-27(45(43,44)22-9-7-21(32)8-10-22)23-11-6-20(14-17(23)2-1-3-25(27)40)28(33,29(34,35)36)30(37,38)39/h4-11,14-15,25H,1-3,12-13,16H2,(H,41,42)/t25-,27-/m0/s1
InChIKeyWHUONZUAPLIYIH-BDYUSTAISA-N
MW682.03 g/mol
LogP7.75
Rot. Bonds6

About 3-chloro-4-[[(2S,6S)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]methyl]benzoic acid

3-chloro-4-[[(2S,6S)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]methyl]benzoic acid (PubChem CID 138592501) has the molecular formula C30H24ClF8NO4S and a molecular weight of 682.03 g/mol. Its IUPAC name is 3-chloro-4-[[(2S,6S)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[[(2S,6S)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]methyl]benzoic acid
PubChem CID138592501
Molecular FormulaC30H24ClF8NO4S
Molecular Weight682.03 g/mol
Exact Mass681.10
IUPAC Name3-chloro-4-[[(2S,6S)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CC[C@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CCC[C@H]23)c(Cl)c1
InChIInChI=1S/C30H24ClF8NO4S/c31-24-15-18(26(41)42)4-5-19(24)16-40-13-12-27(45(43,44)22-9-7-21(32)8-10-22)23-11-6-20(14-17(23)2-1-3-25(27)40)28(33,29(34,35)36)30(37,38)39/h4-11,14-15,25H,1-3,12-13,16H2,(H,41,42)/t25-,27-/m0/s1
InChIKeyWHUONZUAPLIYIH-BDYUSTAISA-N
XLogP7.75
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.03
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-4-[[(2S,6S)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methyl]-3-chlorobenzoic acid
CID 122680825
2-[4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2-chlorophenyl]acetic acid
CID 138592514
5-[[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methyl]benzene-1,3-dicarboxylic acid
CID 166668721
4-[[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methyl]-2-chlorobenzoic acid
CID 122678758
2-[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]acetic acid
CID 138592494
(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(1H-imidazol-2-ylmethyl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole
CID 138592499
[(2R,6R)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]-(4-hydroxycyclohexyl)methanone
CID 147328212
(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(3-methyltriazol-4-yl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole
CID 139368393
4-[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzenesulfonamide
CID 139386960
1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]prop-2-yn-1-one
CID 122678520
1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one
CID 122678665
1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyrimidin-5-ylethanone
CID 122678845

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[(2S,6S)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]methyl]benzoic acid?
The IUPAC name of 3-chloro-4-[[(2S,6S)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]methyl]benzoic acid (CID 138592501) is 3-chloro-4-[[(2S,6S)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]methyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[[(2S,6S)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]methyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[[(2S,6S)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CC[C@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CCC[C@H]23)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[(2S,6S)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]methyl]benzoic acid?
The InChIKey is WHUONZUAPLIYIH-BDYUSTAISA-N. The full InChI is InChI=1S/C30H24ClF8NO4S/c31-24-15-18(26(41)42)4-5-19(24)16-40-13-12-27(45(43,44)22-9-7-21(32)8-10-22)23-11-6-20(14-17(23)2-1-3-25(27)40)28(33,29(34,35)36)30(37,38)39/h4-11,14-15,25H,1-3,12-13,16H2,(H,41,42)/t25-,27-/m0/s1.
What are the key properties of 3-chloro-4-[[(2S,6S)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]methyl]benzoic acid?
3-chloro-4-[[(2S,6S)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]methyl]benzoic acid has a molecular weight of 682.03 g/mol, XLogP of 7.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[(2S,6S)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]methyl]benzoic acid is sourced from PubChem (CID 138592501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).