N-(4-azidobutyl)-3-(trifluoromethyl)benzenesulfonamide

C11H13F3N4O2S — CID 106387073

IUPACN-(4-azidobutyl)-3-(trifluoromethyl)benzenesulfonamide
SMILES[N-]=[N+]=NCCCCNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H13F3N4O2S/c12-11(13,14)9-4-3-5-10(8-9)21(19,20)17-7-2-1-6-16-18-15/h3-5,8,17H,1-2,6-7H2
InChIKeyLPQRVCNYHLTGLM-UHFFFAOYSA-N
MW322.31 g/mol
LogP3.07
Rot. Bonds7

About N-(4-azidobutyl)-3-(trifluoromethyl)benzenesulfonamide

N-(4-azidobutyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 106387073) has the molecular formula C11H13F3N4O2S and a molecular weight of 322.31 g/mol. Its IUPAC name is N-(4-azidobutyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-azidobutyl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID106387073
Molecular FormulaC11H13F3N4O2S
Molecular Weight322.31 g/mol
Exact Mass322.07
IUPAC NameN-(4-azidobutyl)-3-(trifluoromethyl)benzenesulfonamide
SMILES[N-]=[N+]=NCCCCNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H13F3N4O2S/c12-11(13,14)9-4-3-5-10(8-9)21(19,20)17-7-2-1-6-16-18-15/h3-5,8,17H,1-2,6-7H2
InChIKeyLPQRVCNYHLTGLM-UHFFFAOYSA-N
XLogP3.07
TPSA94.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-dodecyl-3-(trifluoromethyl)benzenesulfonamide
CID 23358572
N-octyl-3-(trifluoromethyl)benzenesulfonamide
CID 67803477
N-[2-[bis[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 11029080
2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethanesulfonyl chloride
CID 81358830
3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
CID 62667844
N-(4-azidobutyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 106386990
N-(3-bromobutyl)-3-(trifluoromethyl)benzenesulfonamide
CID 113271804
N-(3,3-diphenylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 74226733
2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoylamino]acetic acid
CID 119350481
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(trifluoromethyl)benzenesulfonamide
CID 21092268
N-(2-amino-2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119988015
N-(cyanomethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3780840

Frequently Asked Questions

What is the IUPAC name of N-(4-azidobutyl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(4-azidobutyl)-3-(trifluoromethyl)benzenesulfonamide (CID 106387073) is N-(4-azidobutyl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(4-azidobutyl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(4-azidobutyl)-3-(trifluoromethyl)benzenesulfonamide is [N-]=[N+]=NCCCCNS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(4-azidobutyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LPQRVCNYHLTGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O2S/c12-11(13,14)9-4-3-5-10(8-9)21(19,20)17-7-2-1-6-16-18-15/h3-5,8,17H,1-2,6-7H2.
What are the key properties of N-(4-azidobutyl)-3-(trifluoromethyl)benzenesulfonamide?
N-(4-azidobutyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 322.31 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-azidobutyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 106387073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).