N-[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid

C24H27F3N4O5S — CID 161227686

IUPACN-[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESNN=Cc1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4c(c3)CCCC4)C2=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26N4O3S.C2HF3O2/c23-24-14-16-4-3-5-17(12-16)15-26-11-10-21(22(26)27)25-30(28,29)20-9-8-18-6-1-2-7-19(18)13-20;3-2(4,5)1(6)7/h3-5,8-9,12-14,21,25H,1-2,6-7,10-11,15,23H2;(H,6,7)/t21-;/m0./s1
InChIKeyUYILOPMDMLMLGB-BOXHHOBZSA-N
MW540.56 g/mol
LogP2.57
Rot. Bonds6

About N-[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid

N-[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 161227686) has the molecular formula C24H27F3N4O5S and a molecular weight of 540.56 g/mol. Its IUPAC name is N-[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID161227686
Molecular FormulaC24H27F3N4O5S
Molecular Weight540.56 g/mol
Exact Mass540.17
IUPAC NameN-[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESNN=Cc1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4c(c3)CCCC4)C2=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26N4O3S.C2HF3O2/c23-24-14-16-4-3-5-17(12-16)15-26-11-10-21(22(26)27)25-30(28,29)20-9-8-18-6-1-2-7-19(18)13-20;3-2(4,5)1(6)7/h3-5,8-9,12-14,21,25H,1-2,6-7,10-11,15,23H2;(H,6,7)/t21-;/m0./s1
InChIKeyUYILOPMDMLMLGB-BOXHHOBZSA-N
XLogP2.57
TPSA142.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.56
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]quinoline-6-sulfonamide;2,2,2-trifluoroacetic acid
CID 159530139
3-[[(3S)-2-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 67365693
N-benzyl-2-[[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetamide;2,2,2-trifluoroacetic acid
CID 67367278
3-[[(3S)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 22883538
N-[7-[[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]sulfamoyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3,3-trifluoropropanamide
CID 139802155
2-[[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-(4-phenylphenyl)sulfonylamino]-N-(2-phenylethyl)acetamide
CID 67365432
4,5-dichloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 162337767
3-[[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 158823293
3-[[(3S)-2-oxo-3-[(5-pyridin-4-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 22883537
2-[4-methanehydrazonoyl-2-[[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 67365960
N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-phenoxybenzenesulfonamide
CID 10789587
3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
CID 22883584

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 161227686) is N-[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid is NN=Cc1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4c(c3)CCCC4)C2=O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is UYILOPMDMLMLGB-BOXHHOBZSA-N. The full InChI is InChI=1S/C22H26N4O3S.C2HF3O2/c23-24-14-16-4-3-5-17(12-16)15-26-11-10-21(22(26)27)25-30(28,29)20-9-8-18-6-1-2-7-19(18)13-20;3-2(4,5)1(6)7/h3-5,8-9,12-14,21,25H,1-2,6-7,10-11,15,23H2;(H,6,7)/t21-;/m0./s1.
What are the key properties of N-[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?
N-[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 540.56 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161227686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).