3-(3-aminoprop-1-ynyl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide

C13H13F3N2O2S — CID 106217883

IUPAC3-(3-aminoprop-1-ynyl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
SMILESNCC#Cc1cccc(S(=O)(=O)NC2(C(F)(F)F)CC2)c1
InChIInChI=1S/C13H13F3N2O2S/c14-13(15,16)12(6-7-12)18-21(19,20)11-5-1-3-10(9-11)4-2-8-17/h1,3,5,9,18H,6-8,17H2
InChIKeyFJWDNLFSUCESLL-UHFFFAOYSA-N
MW318.32 g/mol
LogP1.37
Rot. Bonds3

About 3-(3-aminoprop-1-ynyl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide

3-(3-aminoprop-1-ynyl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide (PubChem CID 106217883) has the molecular formula C13H13F3N2O2S and a molecular weight of 318.32 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
PubChem CID106217883
Molecular FormulaC13H13F3N2O2S
Molecular Weight318.32 g/mol
Exact Mass318.06
IUPAC Name3-(3-aminoprop-1-ynyl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
SMILESNCC#Cc1cccc(S(=O)(=O)NC2(C(F)(F)F)CC2)c1
InChIInChI=1S/C13H13F3N2O2S/c14-13(15,16)12(6-7-12)18-21(19,20)11-5-1-3-10(9-11)4-2-8-17/h1,3,5,9,18H,6-8,17H2
InChIKeyFJWDNLFSUCESLL-UHFFFAOYSA-N
XLogP1.37
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(aminomethyl)-4-chloro-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
CID 106218648
3-(1-hydroxyethyl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
CID 106217621
3-(3-aminoprop-1-ynyl)-N-(4-chlorophenyl)benzenesulfonamide
CID 60844800
3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 60844266
3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 61466672
3-(3-aminoprop-1-ynyl)-N-(2,3-dimethylcyclopentyl)benzenesulfonamide
CID 64921082
1-[3-(aminomethyl)phenyl]-N-[1-(trifluoromethyl)cyclopropyl]methanesulfonamide
CID 106217431
3-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 64525944
3-(hydroxymethyl)-4-methoxy-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
CID 106218479
2-[[3-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]-N-ethylpropanamide
CID 61479211
4-bromo-3-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
CID 106214877
2-chloro-N-[1-(trifluoromethyl)cyclopropyl]pyridine-4-sulfonamide
CID 106211293

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide (CID 106217883) is 3-(3-aminoprop-1-ynyl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide is NCC#Cc1cccc(S(=O)(=O)NC2(C(F)(F)F)CC2)c1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide?
The InChIKey is FJWDNLFSUCESLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2S/c14-13(15,16)12(6-7-12)18-21(19,20)11-5-1-3-10(9-11)4-2-8-17/h1,3,5,9,18H,6-8,17H2.
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide?
3-(3-aminoprop-1-ynyl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide has a molecular weight of 318.32 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide is sourced from PubChem (CID 106217883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).