N-[(3R)-3-bromobutyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide

C16H15BrCl2FNO2S — CID 70091590

IUPACN-[(3R)-3-bromobutyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
SMILESC[C@@H](Br)CCN(c1cc(Cl)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H15BrCl2FNO2S/c1-11(17)8-9-21(16-10-13(19)4-7-15(16)20)24(22,23)14-5-2-12(18)3-6-14/h2-7,10-11H,8-9H2,1H3/t11-/m1/s1
InChIKeyQTPAXJJEYGVIFB-LLVKDONJSA-N
MW455.18 g/mol
LogP5.50
Rot. Bonds6

About N-[(3R)-3-bromobutyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide

N-[(3R)-3-bromobutyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide (PubChem CID 70091590) has the molecular formula C16H15BrCl2FNO2S and a molecular weight of 455.18 g/mol. Its IUPAC name is N-[(3R)-3-bromobutyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3R)-3-bromobutyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
PubChem CID70091590
Molecular FormulaC16H15BrCl2FNO2S
Molecular Weight455.18 g/mol
Exact Mass452.94
IUPAC NameN-[(3R)-3-bromobutyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
SMILESC[C@@H](Br)CCN(c1cc(Cl)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H15BrCl2FNO2S/c1-11(17)8-9-21(16-10-13(19)4-7-15(16)20)24(22,23)14-5-2-12(18)3-6-14/h2-7,10-11H,8-9H2,1H3/t11-/m1/s1
InChIKeyQTPAXJJEYGVIFB-LLVKDONJSA-N
XLogP5.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.18
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4R)-4-bromopentyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
CID 70088605
4-chloro-N-(5-chloro-2-fluorophenyl)-N-[(2R)-2-hydroxy-3-methylbutyl]benzenesulfonamide
CID 139932053
N-(4-aminobutan-2-yl)-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
CID 22276002
4-chloro-N-(5-chloro-2-fluorophenyl)-N-[5-[(R)-ethylsulfinyl]pentan-2-yl]benzenesulfonamide
CID 54169080
N-[(2R)-4-bromobutan-2-yl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
CID 54340799
N-(4-azidobutan-2-yl)-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
CID 22275969
[4-chloro-2-[(4-chlorophenyl)sulfonyl-[(4R)-4-hydroxypentyl]amino]phenyl]methyl acetate
CID 70131088
4-chloro-N-(2,5-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 57031982
4-chloro-N-(2,5-difluorophenyl)-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 22275591
3-(N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanoic acid
CID 50890531
N-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)-4-(pyridin-4-ylmethoxy)benzenesulfonamide
CID 71543525
(2R)-N-butyl-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanamide;methane
CID 157477834

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-bromobutyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide?
The IUPAC name of N-[(3R)-3-bromobutyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide (CID 70091590) is N-[(3R)-3-bromobutyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide.
What is the SMILES notation for N-[(3R)-3-bromobutyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide?
The canonical SMILES for N-[(3R)-3-bromobutyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide is C[C@@H](Br)CCN(c1cc(Cl)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(3R)-3-bromobutyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide?
The InChIKey is QTPAXJJEYGVIFB-LLVKDONJSA-N. The full InChI is InChI=1S/C16H15BrCl2FNO2S/c1-11(17)8-9-21(16-10-13(19)4-7-15(16)20)24(22,23)14-5-2-12(18)3-6-14/h2-7,10-11H,8-9H2,1H3/t11-/m1/s1.
What are the key properties of N-[(3R)-3-bromobutyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide?
N-[(3R)-3-bromobutyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide has a molecular weight of 455.18 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-bromobutyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide is sourced from PubChem (CID 70091590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).