N-[(2S)-1-[2-[2-(2,4-dimethylanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide

C19H23FN4O4S — CID 55937799

IUPACN-[(2S)-1-[2-[2-(2,4-dimethylanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide
SMILESCc1ccc(NCC(=O)NNC(=O)[C@H](C)NS(=O)(=O)c2ccccc2F)c(C)c1
InChIInChI=1S/C19H23FN4O4S/c1-12-8-9-16(13(2)10-12)21-11-18(25)22-23-19(26)14(3)24-29(27,28)17-7-5-4-6-15(17)20/h4-10,14,21,24H,11H2,1-3H3,(H,22,25)(H,23,26)/t14-/m0/s1
InChIKeyAVGYMZLORVFIHT-AWEZNQCLSA-N
MW422.48 g/mol
LogP1.37
Rot. Bonds7

About N-[(2S)-1-[2-[2-(2,4-dimethylanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide

N-[(2S)-1-[2-[2-(2,4-dimethylanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide (PubChem CID 55937799) has the molecular formula C19H23FN4O4S and a molecular weight of 422.48 g/mol. Its IUPAC name is N-[(2S)-1-[2-[2-(2,4-dimethylanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-[2-(2,4-dimethylanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide
PubChem CID55937799
Molecular FormulaC19H23FN4O4S
Molecular Weight422.48 g/mol
Exact Mass422.14
IUPAC NameN-[(2S)-1-[2-[2-(2,4-dimethylanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide
SMILESCc1ccc(NCC(=O)NNC(=O)[C@H](C)NS(=O)(=O)c2ccccc2F)c(C)c1
InChIInChI=1S/C19H23FN4O4S/c1-12-8-9-16(13(2)10-12)21-11-18(25)22-23-19(26)14(3)24-29(27,28)17-7-5-4-6-15(17)20/h4-10,14,21,24H,11H2,1-3H3,(H,22,25)(H,23,26)/t14-/m0/s1
InChIKeyAVGYMZLORVFIHT-AWEZNQCLSA-N
XLogP1.37
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 8849421
2-fluoro-N-[(2S)-1-[2-(3-methylbutanoyl)hydrazinyl]-1-oxopropan-2-yl]benzenesulfonamide
CID 24554553
2-fluoro-N-[(2R)-1-oxo-1-[2-(2-phenylacetyl)hydrazinyl]propan-2-yl]benzenesulfonamide
CID 25484811
N-[2-[2-[2-(2,4-dimethylanilino)acetyl]hydrazinyl]-2-oxoethyl]-2-fluorobenzamide
CID 9432088
(2R)-2-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-fluorophenyl)propanamide
CID 984226
2-fluoro-N-[(2S)-1-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-1-oxopropan-2-yl]benzenesulfonamide
CID 24553905
2-[2-[(2-fluorophenyl)sulfonylamino]propanoylamino]acetic acid
CID 119350026
(E)-N'-[2-(2,4-dimethylanilino)acetyl]-3-(2-fluorophenyl)prop-2-enehydrazide
CID 9432147
(2S)-N-[2-(2-ethylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide
CID 24543911
N-(2-chloro-4-methylphenyl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
CID 55349064
(2S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide
CID 55959790
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(4-iodo-2-methylphenyl)-3-methylbutanamide
CID 55937923

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[2-(2,4-dimethylanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[(2S)-1-[2-[2-(2,4-dimethylanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide (CID 55937799) is N-[(2S)-1-[2-[2-(2,4-dimethylanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-[2-[2-(2,4-dimethylanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-[2-[2-(2,4-dimethylanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide is Cc1ccc(NCC(=O)NNC(=O)[C@H](C)NS(=O)(=O)c2ccccc2F)c(C)c1.
What is the InChIKey of N-[(2S)-1-[2-[2-(2,4-dimethylanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide?
The InChIKey is AVGYMZLORVFIHT-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23FN4O4S/c1-12-8-9-16(13(2)10-12)21-11-18(25)22-23-19(26)14(3)24-29(27,28)17-7-5-4-6-15(17)20/h4-10,14,21,24H,11H2,1-3H3,(H,22,25)(H,23,26)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-[2-[2-(2,4-dimethylanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide?
N-[(2S)-1-[2-[2-(2,4-dimethylanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide has a molecular weight of 422.48 g/mol, XLogP of 1.37, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-[2-(2,4-dimethylanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 55937799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).