3-chloro-N-[(2S)-1-hydrazinyl-1-oxopropan-2-yl]-5-(trifluoromethylsulfonyl)benzamide

C11H11ClF3N3O4S — CID 155676498

IUPAC3-chloro-N-[(2S)-1-hydrazinyl-1-oxopropan-2-yl]-5-(trifluoromethylsulfonyl)benzamide
SMILESC[C@H](NC(=O)c1cc(Cl)cc(S(=O)(=O)C(F)(F)F)c1)C(=O)NN
InChIInChI=1S/C11H11ClF3N3O4S/c1-5(9(19)18-16)17-10(20)6-2-7(12)4-8(3-6)23(21,22)11(13,14)15/h2-5H,16H2,1H3,(H,17,20)(H,18,19)/t5-/m0/s1
InChIKeyQYAKLMWZYSAJGS-YFKPBYRVSA-N
MW373.74 g/mol
LogP0.74
Rot. Bonds4

About 3-chloro-N-[(2S)-1-hydrazinyl-1-oxopropan-2-yl]-5-(trifluoromethylsulfonyl)benzamide

3-chloro-N-[(2S)-1-hydrazinyl-1-oxopropan-2-yl]-5-(trifluoromethylsulfonyl)benzamide (PubChem CID 155676498) has the molecular formula C11H11ClF3N3O4S and a molecular weight of 373.74 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-1-hydrazinyl-1-oxopropan-2-yl]-5-(trifluoromethylsulfonyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[(2S)-1-hydrazinyl-1-oxopropan-2-yl]-5-(trifluoromethylsulfonyl)benzamide
PubChem CID155676498
Molecular FormulaC11H11ClF3N3O4S
Molecular Weight373.74 g/mol
Exact Mass373.01
IUPAC Name3-chloro-N-[(2S)-1-hydrazinyl-1-oxopropan-2-yl]-5-(trifluoromethylsulfonyl)benzamide
SMILESC[C@H](NC(=O)c1cc(Cl)cc(S(=O)(=O)C(F)(F)F)c1)C(=O)NN
InChIInChI=1S/C11H11ClF3N3O4S/c1-5(9(19)18-16)17-10(20)6-2-7(12)4-8(3-6)23(21,22)11(13,14)15/h2-5H,16H2,1H3,(H,17,20)(H,18,19)/t5-/m0/s1
InChIKeyQYAKLMWZYSAJGS-YFKPBYRVSA-N
XLogP0.74
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.74
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 3-chloro-N-[(2S)-1-hydrazinyl-1-oxopropan-2-yl]-5-(trifluoromethylsulfonyl)benzamide?
The IUPAC name of 3-chloro-N-[(2S)-1-hydrazinyl-1-oxopropan-2-yl]-5-(trifluoromethylsulfonyl)benzamide (CID 155676498) is 3-chloro-N-[(2S)-1-hydrazinyl-1-oxopropan-2-yl]-5-(trifluoromethylsulfonyl)benzamide.
What is the SMILES notation for 3-chloro-N-[(2S)-1-hydrazinyl-1-oxopropan-2-yl]-5-(trifluoromethylsulfonyl)benzamide?
The canonical SMILES for 3-chloro-N-[(2S)-1-hydrazinyl-1-oxopropan-2-yl]-5-(trifluoromethylsulfonyl)benzamide is C[C@H](NC(=O)c1cc(Cl)cc(S(=O)(=O)C(F)(F)F)c1)C(=O)NN.
What is the InChIKey of 3-chloro-N-[(2S)-1-hydrazinyl-1-oxopropan-2-yl]-5-(trifluoromethylsulfonyl)benzamide?
The InChIKey is QYAKLMWZYSAJGS-YFKPBYRVSA-N. The full InChI is InChI=1S/C11H11ClF3N3O4S/c1-5(9(19)18-16)17-10(20)6-2-7(12)4-8(3-6)23(21,22)11(13,14)15/h2-5H,16H2,1H3,(H,17,20)(H,18,19)/t5-/m0/s1.
What are the key properties of 3-chloro-N-[(2S)-1-hydrazinyl-1-oxopropan-2-yl]-5-(trifluoromethylsulfonyl)benzamide?
3-chloro-N-[(2S)-1-hydrazinyl-1-oxopropan-2-yl]-5-(trifluoromethylsulfonyl)benzamide has a molecular weight of 373.74 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2S)-1-hydrazinyl-1-oxopropan-2-yl]-5-(trifluoromethylsulfonyl)benzamide is sourced from PubChem (CID 155676498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).