2-[4-bromo-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide

C23H21BrF2N2O5S — CID 58941432

IUPAC2-[4-bromo-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(Br)cc2Cc2c(F)cccc2F)cc1OC
InChIInChI=1S/C23H21BrF2N2O5S/c1-32-21-9-7-16(12-22(21)33-2)34(30,31)28(13-23(27)29)20-8-6-15(24)10-14(20)11-17-18(25)4-3-5-19(17)26/h3-10,12H,11,13H2,1-2H3,(H2,27,29)
InChIKeyBKLJIVIAUIRQAP-UHFFFAOYSA-N
MW555.40 g/mol
LogP4.02
Rot. Bonds9

About 2-[4-bromo-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide

2-[4-bromo-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide (PubChem CID 58941432) has the molecular formula C23H21BrF2N2O5S and a molecular weight of 555.40 g/mol. Its IUPAC name is 2-[4-bromo-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide.

Molecular Properties

Compound Name2-[4-bromo-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide
PubChem CID58941432
Molecular FormulaC23H21BrF2N2O5S
Molecular Weight555.40 g/mol
Exact Mass554.03
IUPAC Name2-[4-bromo-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(Br)cc2Cc2c(F)cccc2F)cc1OC
InChIInChI=1S/C23H21BrF2N2O5S/c1-32-21-9-7-16(12-22(21)33-2)34(30,31)28(13-23(27)29)20-8-6-15(24)10-14(20)11-17-18(25)4-3-5-19(17)26/h3-10,12H,11,13H2,1-2H3,(H2,27,29)
InChIKeyBKLJIVIAUIRQAP-UHFFFAOYSA-N
XLogP4.02
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonyl-6-methylanilino]acetamide
CID 58941274
N-(2-bromoethyl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 68563791
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(methanesulfonamido)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 58941195
ethyl 2-[2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonyl-6-methoxyanilino]acetate
CID 68566353
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-(cyclopropylmethyl)-3,4-dimethoxybenzenesulfonamide
CID 58941394
2-[2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonyl-6-methoxyanilino]-N-ethylacetamide
CID 58941419
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 58941172
2-(N-(4-bromophenyl)sulfonyl-2,5-dimethoxyanilino)acetamide
CID 50895197
N-[2-[(2,6-difluorophenyl)methyl]-4-methylphenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 68563763
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]-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-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide
CID 58941270

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide?
The IUPAC name of 2-[4-bromo-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide (CID 58941432) is 2-[4-bromo-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide.
What is the SMILES notation for 2-[4-bromo-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide?
The canonical SMILES for 2-[4-bromo-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide is COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(Br)cc2Cc2c(F)cccc2F)cc1OC.
What is the InChIKey of 2-[4-bromo-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide?
The InChIKey is BKLJIVIAUIRQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrF2N2O5S/c1-32-21-9-7-16(12-22(21)33-2)34(30,31)28(13-23(27)29)20-8-6-15(24)10-14(20)11-17-18(25)4-3-5-19(17)26/h3-10,12H,11,13H2,1-2H3,(H2,27,29).
What are the key properties of 2-[4-bromo-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide?
2-[4-bromo-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide has a molecular weight of 555.40 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide is sourced from PubChem (CID 58941432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).