N'-[2-chloro-5-(trifluoromethyl)phenyl]butane-1-sulfonohydrazide

C11H14ClF3N2O2S — CID 2445019

IUPACN'-[2-chloro-5-(trifluoromethyl)phenyl]butane-1-sulfonohydrazide
SMILESCCCCS(=O)(=O)NNc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H14ClF3N2O2S/c1-2-3-6-20(18,19)17-16-10-7-8(11(13,14)15)4-5-9(10)12/h4-5,7,16-17H,2-3,6H2,1H3
InChIKeyXRTITRNIKWLZIX-UHFFFAOYSA-N
MW330.76 g/mol
LogP3.41
Rot. Bonds6

About N'-[2-chloro-5-(trifluoromethyl)phenyl]butane-1-sulfonohydrazide

N'-[2-chloro-5-(trifluoromethyl)phenyl]butane-1-sulfonohydrazide (PubChem CID 2445019) has the molecular formula C11H14ClF3N2O2S and a molecular weight of 330.76 g/mol. Its IUPAC name is N'-[2-chloro-5-(trifluoromethyl)phenyl]butane-1-sulfonohydrazide.

Molecular Properties

Compound NameN'-[2-chloro-5-(trifluoromethyl)phenyl]butane-1-sulfonohydrazide
PubChem CID2445019
Molecular FormulaC11H14ClF3N2O2S
Molecular Weight330.76 g/mol
Exact Mass330.04
IUPAC NameN'-[2-chloro-5-(trifluoromethyl)phenyl]butane-1-sulfonohydrazide
SMILESCCCCS(=O)(=O)NNc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H14ClF3N2O2S/c1-2-3-6-20(18,19)17-16-10-7-8(11(13,14)15)4-5-9(10)12/h4-5,7,16-17H,2-3,6H2,1H3
InChIKeyXRTITRNIKWLZIX-UHFFFAOYSA-N
XLogP3.41
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.76
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-chloro-5-(trifluoromethyl)phenyl]butane-1-sulfonohydrazide?
The IUPAC name of N'-[2-chloro-5-(trifluoromethyl)phenyl]butane-1-sulfonohydrazide (CID 2445019) is N'-[2-chloro-5-(trifluoromethyl)phenyl]butane-1-sulfonohydrazide.
What is the SMILES notation for N'-[2-chloro-5-(trifluoromethyl)phenyl]butane-1-sulfonohydrazide?
The canonical SMILES for N'-[2-chloro-5-(trifluoromethyl)phenyl]butane-1-sulfonohydrazide is CCCCS(=O)(=O)NNc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N'-[2-chloro-5-(trifluoromethyl)phenyl]butane-1-sulfonohydrazide?
The InChIKey is XRTITRNIKWLZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF3N2O2S/c1-2-3-6-20(18,19)17-16-10-7-8(11(13,14)15)4-5-9(10)12/h4-5,7,16-17H,2-3,6H2,1H3.
What are the key properties of N'-[2-chloro-5-(trifluoromethyl)phenyl]butane-1-sulfonohydrazide?
N'-[2-chloro-5-(trifluoromethyl)phenyl]butane-1-sulfonohydrazide has a molecular weight of 330.76 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-chloro-5-(trifluoromethyl)phenyl]butane-1-sulfonohydrazide is sourced from PubChem (CID 2445019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).