[(5R)-5-[[2-[3-(4-formylphenyl)sulfonylpiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate

C24H26F3N3O7S2 — CID 87921557

IUPAC[(5R)-5-[[2-[3-(4-formylphenyl)sulfonylpiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESO=Cc1ccc(S(=O)(=O)C2NCCNC2CC(=O)N[C@@H]2CCCc3cc(OS(=O)(=O)C(F)(F)F)ccc32)cc1
InChIInChI=1S/C24H26F3N3O7S2/c25-24(26,27)39(35,36)37-17-6-9-19-16(12-17)2-1-3-20(19)30-22(32)13-21-23(29-11-10-28-21)38(33,34)18-7-4-15(14-31)5-8-18/h4-9,12,14,20-21,23,28-29H,1-3,10-11,13H2,(H,30,32)/t20-,21?,23?/m1/s1
InChIKeyNVRDRYKKFFOEQD-HVIUMASTSA-N
MW589.61 g/mol
LogP1.97
Rot. Bonds8

About [(5R)-5-[[2-[3-(4-formylphenyl)sulfonylpiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate

[(5R)-5-[[2-[3-(4-formylphenyl)sulfonylpiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 87921557) has the molecular formula C24H26F3N3O7S2 and a molecular weight of 589.61 g/mol. Its IUPAC name is [(5R)-5-[[2-[3-(4-formylphenyl)sulfonylpiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(5R)-5-[[2-[3-(4-formylphenyl)sulfonylpiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
PubChem CID87921557
Molecular FormulaC24H26F3N3O7S2
Molecular Weight589.61 g/mol
Exact Mass589.12
IUPAC Name[(5R)-5-[[2-[3-(4-formylphenyl)sulfonylpiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESO=Cc1ccc(S(=O)(=O)C2NCCNC2CC(=O)N[C@@H]2CCCc3cc(OS(=O)(=O)C(F)(F)F)ccc32)cc1
InChIInChI=1S/C24H26F3N3O7S2/c25-24(26,27)39(35,36)37-17-6-9-19-16(12-17)2-1-3-20(19)30-22(32)13-21-23(29-11-10-28-21)38(33,34)18-7-4-15(14-31)5-8-18/h4-9,12,14,20-21,23,28-29H,1-3,10-11,13H2,(H,30,32)/t20-,21?,23?/m1/s1
InChIKeyNVRDRYKKFFOEQD-HVIUMASTSA-N
XLogP1.97
TPSA147.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.61
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 87680149
[(5S)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 87680148
tert-butyl (2S)-2-[2-oxo-2-[[6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperidine-1-carboxylate
CID 87831399
[(5R)-5-[[2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] fluoromethanesulfonate
CID 89208321
(E)-3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid
CID 69257138
methyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate
CID 69259204
N-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide
CID 60605486
4-chloro-N-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 129365353
4-amino-N-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxybutanamide;hydrochloride
CID 120590890
methyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate
CID 69257991
N-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2,2-dimethylpropanamide
CID 98004897
N-[(1R)-6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide
CID 59747906

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-[[2-[3-(4-formylphenyl)sulfonylpiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(5R)-5-[[2-[3-(4-formylphenyl)sulfonylpiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (CID 87921557) is [(5R)-5-[[2-[3-(4-formylphenyl)sulfonylpiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(5R)-5-[[2-[3-(4-formylphenyl)sulfonylpiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(5R)-5-[[2-[3-(4-formylphenyl)sulfonylpiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is O=Cc1ccc(S(=O)(=O)C2NCCNC2CC(=O)N[C@@H]2CCCc3cc(OS(=O)(=O)C(F)(F)F)ccc32)cc1.
What is the InChIKey of [(5R)-5-[[2-[3-(4-formylphenyl)sulfonylpiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is NVRDRYKKFFOEQD-HVIUMASTSA-N. The full InChI is InChI=1S/C24H26F3N3O7S2/c25-24(26,27)39(35,36)37-17-6-9-19-16(12-17)2-1-3-20(19)30-22(32)13-21-23(29-11-10-28-21)38(33,34)18-7-4-15(14-31)5-8-18/h4-9,12,14,20-21,23,28-29H,1-3,10-11,13H2,(H,30,32)/t20-,21?,23?/m1/s1.
What are the key properties of [(5R)-5-[[2-[3-(4-formylphenyl)sulfonylpiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
[(5R)-5-[[2-[3-(4-formylphenyl)sulfonylpiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 589.61 g/mol, XLogP of 1.97, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-[[2-[3-(4-formylphenyl)sulfonylpiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87921557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).