N-(3-aminopropyl)-3-bromo-5-(trifluoromethyl)benzenesulfonamide

C10H12BrF3N2O2S — CID 119962038

IUPACN-(3-aminopropyl)-3-bromo-5-(trifluoromethyl)benzenesulfonamide
SMILESNCCCNS(=O)(=O)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C10H12BrF3N2O2S/c11-8-4-7(10(12,13)14)5-9(6-8)19(17,18)16-3-1-2-15/h4-6,16H,1-3,15H2
InChIKeyOVVAWDWYCNFTOO-UHFFFAOYSA-N
MW361.18 g/mol
LogP2.10
Rot. Bonds5

About N-(3-aminopropyl)-3-bromo-5-(trifluoromethyl)benzenesulfonamide

N-(3-aminopropyl)-3-bromo-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 119962038) has the molecular formula C10H12BrF3N2O2S and a molecular weight of 361.18 g/mol. Its IUPAC name is N-(3-aminopropyl)-3-bromo-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-3-bromo-5-(trifluoromethyl)benzenesulfonamide
PubChem CID119962038
Molecular FormulaC10H12BrF3N2O2S
Molecular Weight361.18 g/mol
Exact Mass359.98
IUPAC NameN-(3-aminopropyl)-3-bromo-5-(trifluoromethyl)benzenesulfonamide
SMILESNCCCNS(=O)(=O)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C10H12BrF3N2O2S/c11-8-4-7(10(12,13)14)5-9(6-8)19(17,18)16-3-1-2-15/h4-6,16H,1-3,15H2
InChIKeyOVVAWDWYCNFTOO-UHFFFAOYSA-N
XLogP2.10
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 2804037
3-bromo-N-[(4-bromophenyl)methyl]-5-(trifluoromethyl)benzenesulfonamide
CID 98000782
N-(3-aminopropyl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 91659841
N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 8716782
3-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 65491204
N-(3-aminopropyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527471
N-(4-aminobutyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 120583345
N-(3-aminopropyl)-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 57430751
N-(3-aminopropyl)-3,5-dimethylbenzenesulfonamide
CID 60777976
N-(2-aminoethyl)-3-bromo-5-methylbenzenesulfonamide
CID 120706185
3-bromo-5-(trifluoromethyl)benzenesulfonyl chloride
CID 2778610
3-chloro-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide
CID 120707228

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-3-bromo-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(3-aminopropyl)-3-bromo-5-(trifluoromethyl)benzenesulfonamide (CID 119962038) is N-(3-aminopropyl)-3-bromo-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-3-bromo-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-3-bromo-5-(trifluoromethyl)benzenesulfonamide is NCCCNS(=O)(=O)c1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of N-(3-aminopropyl)-3-bromo-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is OVVAWDWYCNFTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF3N2O2S/c11-8-4-7(10(12,13)14)5-9(6-8)19(17,18)16-3-1-2-15/h4-6,16H,1-3,15H2.
What are the key properties of N-(3-aminopropyl)-3-bromo-5-(trifluoromethyl)benzenesulfonamide?
N-(3-aminopropyl)-3-bromo-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 361.18 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-3-bromo-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 119962038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).