N-(1-benzylpyrrolidin-3-yl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide

C18H18BrF3N2O3S — CID 3796187

IUPACN-(1-benzylpyrrolidin-3-yl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NC1CCN(Cc2ccccc2)C1)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C18H18BrF3N2O3S/c19-14-6-7-17(16(10-14)27-18(20,21)22)28(25,26)23-15-8-9-24(12-15)11-13-4-2-1-3-5-13/h1-7,10,15,23H,8-9,11-12H2
InChIKeyRGXPQRFZGDGBNT-UHFFFAOYSA-N
MW479.32 g/mol
LogP3.90
Rot. Bonds6

About N-(1-benzylpyrrolidin-3-yl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide

N-(1-benzylpyrrolidin-3-yl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 3796187) has the molecular formula C18H18BrF3N2O3S and a molecular weight of 479.32 g/mol. Its IUPAC name is N-(1-benzylpyrrolidin-3-yl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-benzylpyrrolidin-3-yl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID3796187
Molecular FormulaC18H18BrF3N2O3S
Molecular Weight479.32 g/mol
Exact Mass478.02
IUPAC NameN-(1-benzylpyrrolidin-3-yl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NC1CCN(Cc2ccccc2)C1)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C18H18BrF3N2O3S/c19-14-6-7-17(16(10-14)27-18(20,21)22)28(25,26)23-15-8-9-24(12-15)11-13-4-2-1-3-5-13/h1-7,10,15,23H,8-9,11-12H2
InChIKeyRGXPQRFZGDGBNT-UHFFFAOYSA-N
XLogP3.90
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.32
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 49862574
CID 49862574
CID 3720277
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CID 6733594
CID 6733594
CID 6737048
CID 6737048
CID 46100931
CID 46100931
CID 3870707
CID 3870707
CID 44464149
CID 44464149
CID 44464153
CID 44464153
CID 44464413
CID 44464413
CID 44464414
CID 44464414
CID 44464415
CID 44464415
CID 44464666
CID 44464666

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrrolidin-3-yl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-(1-benzylpyrrolidin-3-yl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide (CID 3796187) is N-(1-benzylpyrrolidin-3-yl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-(1-benzylpyrrolidin-3-yl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-(1-benzylpyrrolidin-3-yl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NC1CCN(Cc2ccccc2)C1)c1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of N-(1-benzylpyrrolidin-3-yl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is RGXPQRFZGDGBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF3N2O3S/c19-14-6-7-17(16(10-14)27-18(20,21)22)28(25,26)23-15-8-9-24(12-15)11-13-4-2-1-3-5-13/h1-7,10,15,23H,8-9,11-12H2.
What are the key properties of N-(1-benzylpyrrolidin-3-yl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide?
N-(1-benzylpyrrolidin-3-yl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 479.32 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrrolidin-3-yl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 3796187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).