N-(2-bromoethyl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide

C23H21BrClF2NO4S — CID 68563791

IUPACN-(2-bromoethyl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCBr)c2ccc(Cl)cc2Cc2c(F)cccc2F)cc1OC
InChIInChI=1S/C23H21BrClF2NO4S/c1-31-22-9-7-17(14-23(22)32-2)33(29,30)28(11-10-24)21-8-6-16(25)12-15(21)13-18-19(26)4-3-5-20(18)27/h3-9,12,14H,10-11,13H2,1-2H3
InChIKeyRHIVQMGFEVKIIU-UHFFFAOYSA-N
MW560.84 g/mol
LogP5.82
Rot. Bonds9

About N-(2-bromoethyl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide

N-(2-bromoethyl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 68563791) has the molecular formula C23H21BrClF2NO4S and a molecular weight of 560.84 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide
PubChem CID68563791
Molecular FormulaC23H21BrClF2NO4S
Molecular Weight560.84 g/mol
Exact Mass559.00
IUPAC NameN-(2-bromoethyl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCBr)c2ccc(Cl)cc2Cc2c(F)cccc2F)cc1OC
InChIInChI=1S/C23H21BrClF2NO4S/c1-31-22-9-7-17(14-23(22)32-2)33(29,30)28(11-10-24)21-8-6-16(25)12-15(21)13-18-19(26)4-3-5-20(18)27/h3-9,12,14H,10-11,13H2,1-2H3
InChIKeyRHIVQMGFEVKIIU-UHFFFAOYSA-N
XLogP5.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.84
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(methanesulfonamido)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 58941195
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-(cyclopropylmethyl)-3,4-dimethoxybenzenesulfonamide
CID 58941394
N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 68572431
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide
CID 58941270
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(3,4-dihydropyridin-4-yl)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 143193953
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 58941172
2-[4-bromo-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide
CID 58941432
N-[2-[(2,6-difluorophenyl)methyl]-4-methylphenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 68563763
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide;hydrochloride
CID 67148399
4-[4-chloro-2-[(2,5-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]butanamide
CID 58941366
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 68564783
N-(2-aminoethyl)-N-[2-[(2,5-difluorophenyl)methyl]-4-methylphenyl]-3,4-dimethoxybenzenesulfonamide
CID 58941342

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-(2-bromoethyl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide (CID 68563791) is N-(2-bromoethyl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N(CCBr)c2ccc(Cl)cc2Cc2c(F)cccc2F)cc1OC.
What is the InChIKey of N-(2-bromoethyl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is RHIVQMGFEVKIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClF2NO4S/c1-31-22-9-7-17(14-23(22)32-2)33(29,30)28(11-10-24)21-8-6-16(25)12-15(21)13-18-19(26)4-3-5-20(18)27/h3-9,12,14H,10-11,13H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide?
N-(2-bromoethyl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 560.84 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 68563791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).