2-bromo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride

C12H15BrClF3N2O2S — CID 120708929

IUPAC2-bromo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCC1CCCN1)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H14BrF3N2O2S.ClH/c13-10-4-3-8(12(14,15)16)6-11(10)21(19,20)18-7-9-2-1-5-17-9;/h3-4,6,9,17-18H,1-2,5,7H2;1H
InChIKeyNTWMSFODKABENR-UHFFFAOYSA-N
MW423.68 g/mol
LogP2.92
Rot. Bonds4

About 2-bromo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride

2-bromo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride (PubChem CID 120708929) has the molecular formula C12H15BrClF3N2O2S and a molecular weight of 423.68 g/mol. Its IUPAC name is 2-bromo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-bromo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
PubChem CID120708929
Molecular FormulaC12H15BrClF3N2O2S
Molecular Weight423.68 g/mol
Exact Mass421.97
IUPAC Name2-bromo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCC1CCCN1)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H14BrF3N2O2S.ClH/c13-10-4-3-8(12(14,15)16)6-11(10)21(19,20)18-7-9-2-1-5-17-9;/h3-4,6,9,17-18H,1-2,5,7H2;1H
InChIKeyNTWMSFODKABENR-UHFFFAOYSA-N
XLogP2.92
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.68
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119974473
5-bromo-2,4-difluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 119974330
4-bromo-2-chloro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974161
2-bromo-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120708659
2,5-dibromo-4-methyl-N-(piperidin-2-ylmethyl)benzenesulfonamide
CID 81326902
3-fluoro-N-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120708923
2-chloro-4-fluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974387
6-bromo-2-oxo-N-(pyrrolidin-2-ylmethyl)-1,3-dihydroindole-5-sulfonamide
CID 83231292
N-(3-amino-2,2-difluoropropyl)-2-bromo-5-(trifluoromethyl)benzenesulfonamide
CID 120712948
2,3-dichloro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974073
2-fluoro-5-methyl-N-[[(2R)-pyrrolidin-2-yl]methyl]benzenesulfonamide
CID 94479302
6-bromo-3-oxo-N-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
CID 119974450

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 2-bromo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride (CID 120708929) is 2-bromo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 2-bromo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 2-bromo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride is Cl.O=S(=O)(NCC1CCCN1)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 2-bromo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The InChIKey is NTWMSFODKABENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2O2S.ClH/c13-10-4-3-8(12(14,15)16)6-11(10)21(19,20)18-7-9-2-1-5-17-9;/h3-4,6,9,17-18H,1-2,5,7H2;1H.
What are the key properties of 2-bromo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride?
2-bromo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride has a molecular weight of 423.68 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120708929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).