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

C17H17BrCl2FNO2S — CID 70088605

IUPACN-[(4R)-4-bromopentyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
SMILESC[C@@H](Br)CCCN(c1cc(Cl)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H17BrCl2FNO2S/c1-12(18)3-2-10-22(17-11-14(20)6-9-16(17)21)25(23,24)15-7-4-13(19)5-8-15/h4-9,11-12H,2-3,10H2,1H3/t12-/m1/s1
InChIKeyVYKBKHMMTSCLRM-GFCCVEGCSA-N
MW469.20 g/mol
LogP5.89
Rot. Bonds7

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

N-[(4R)-4-bromopentyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide (PubChem CID 70088605) has the molecular formula C17H17BrCl2FNO2S and a molecular weight of 469.20 g/mol. Its IUPAC name is N-[(4R)-4-bromopentyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(4R)-4-bromopentyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
PubChem CID70088605
Molecular FormulaC17H17BrCl2FNO2S
Molecular Weight469.20 g/mol
Exact Mass466.95
IUPAC NameN-[(4R)-4-bromopentyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
SMILESC[C@@H](Br)CCCN(c1cc(Cl)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H17BrCl2FNO2S/c1-12(18)3-2-10-22(17-11-14(20)6-9-16(17)21)25(23,24)15-7-4-13(19)5-8-15/h4-9,11-12H,2-3,10H2,1H3/t12-/m1/s1
InChIKeyVYKBKHMMTSCLRM-GFCCVEGCSA-N
XLogP5.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.20
LogP ≤ 55.89
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-[(3R)-3-bromobutyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
CID 70091590
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-2-[(4-chlorophenyl)sulfonyl-[(4R)-4-hydroxypentyl]amino]phenyl]methyl acetate
CID 70131088
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-N-(2,5-difluorophenyl)-N-[3-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]propyl]benzenesulfonamide
CID 90988651
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
(2R)-N-butyl-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanamide;methane
CID 157477834
4-chloro-N-(2,5-dichlorophenyl)-N-(5-ethylsulfonylpentan-2-yl)benzenesulfonamide
CID 22275618

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-bromopentyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide?
The IUPAC name of N-[(4R)-4-bromopentyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide (CID 70088605) is N-[(4R)-4-bromopentyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide.
What is the SMILES notation for N-[(4R)-4-bromopentyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide?
The canonical SMILES for N-[(4R)-4-bromopentyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide is C[C@@H](Br)CCCN(c1cc(Cl)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(4R)-4-bromopentyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide?
The InChIKey is VYKBKHMMTSCLRM-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17BrCl2FNO2S/c1-12(18)3-2-10-22(17-11-14(20)6-9-16(17)21)25(23,24)15-7-4-13(19)5-8-15/h4-9,11-12H,2-3,10H2,1H3/t12-/m1/s1.
What are the key properties of N-[(4R)-4-bromopentyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide?
N-[(4R)-4-bromopentyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide has a molecular weight of 469.20 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-4-bromopentyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide is sourced from PubChem (CID 70088605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).