2-chloro-N-[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]quinoline-6-sulfonamide;2,2,2-trifluoroacetic acid

C23H21ClF3N5O5S — CID 159530139

IUPAC2-chloro-N-[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]quinoline-6-sulfonamide;2,2,2-trifluoroacetic acid
SMILESNN=Cc1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4nc(Cl)ccc4c3)C2=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20ClN5O3S.C2HF3O2/c22-20-7-4-16-11-17(5-6-18(16)25-20)31(29,30)26-19-8-9-27(21(19)28)13-15-3-1-2-14(10-15)12-24-23;3-2(4,5)1(6)7/h1-7,10-12,19,26H,8-9,13,23H2;(H,6,7)/t19-;/m0./s1
InChIKeyMCWVBAXRXMURPL-FYZYNONXSA-N
MW571.97 g/mol
LogP2.89
Rot. Bonds6

About 2-chloro-N-[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]quinoline-6-sulfonamide;2,2,2-trifluoroacetic acid

2-chloro-N-[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]quinoline-6-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 159530139) has the molecular formula C23H21ClF3N5O5S and a molecular weight of 571.97 g/mol. Its IUPAC name is 2-chloro-N-[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]quinoline-6-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-chloro-N-[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]quinoline-6-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID159530139
Molecular FormulaC23H21ClF3N5O5S
Molecular Weight571.97 g/mol
Exact Mass571.09
IUPAC Name2-chloro-N-[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]quinoline-6-sulfonamide;2,2,2-trifluoroacetic acid
SMILESNN=Cc1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4nc(Cl)ccc4c3)C2=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20ClN5O3S.C2HF3O2/c22-20-7-4-16-11-17(5-6-18(16)25-20)31(29,30)26-19-8-9-27(21(19)28)13-15-3-1-2-14(10-15)12-24-23;3-2(4,5)1(6)7/h1-7,10-12,19,26H,8-9,13,23H2;(H,6,7)/t19-;/m0./s1
InChIKeyMCWVBAXRXMURPL-FYZYNONXSA-N
XLogP2.89
TPSA155.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.97
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]quinoline-6-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-chloro-N-[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]quinoline-6-sulfonamide;2,2,2-trifluoroacetic acid (CID 159530139) is 2-chloro-N-[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]quinoline-6-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-chloro-N-[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]quinoline-6-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-chloro-N-[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]quinoline-6-sulfonamide;2,2,2-trifluoroacetic acid is NN=Cc1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4nc(Cl)ccc4c3)C2=O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-chloro-N-[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]quinoline-6-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is MCWVBAXRXMURPL-FYZYNONXSA-N. The full InChI is InChI=1S/C21H20ClN5O3S.C2HF3O2/c22-20-7-4-16-11-17(5-6-18(16)25-20)31(29,30)26-19-8-9-27(21(19)28)13-15-3-1-2-14(10-15)12-24-23;3-2(4,5)1(6)7/h1-7,10-12,19,26H,8-9,13,23H2;(H,6,7)/t19-;/m0./s1.
What are the key properties of 2-chloro-N-[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]quinoline-6-sulfonamide;2,2,2-trifluoroacetic acid?
2-chloro-N-[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]quinoline-6-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 571.97 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]quinoline-6-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159530139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).