N-[[4,5-dibromo-1-[(4-fluorophenyl)methyl]-3-methylpyrrol-2-yl]methyl]-4-methyl-N-(2-oxoethyl)benzenesulfonamide

C22H21Br2FN2O3S — CID 89085166

IUPACN-[[4,5-dibromo-1-[(4-fluorophenyl)methyl]-3-methylpyrrol-2-yl]methyl]-4-methyl-N-(2-oxoethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC=O)Cc2c(C)c(Br)c(Br)n2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C22H21Br2FN2O3S/c1-15-3-9-19(10-4-15)31(29,30)26(11-12-28)14-20-16(2)21(23)22(24)27(20)13-17-5-7-18(25)8-6-17/h3-10,12H,11,13-14H2,1-2H3
InChIKeyYPJYIKYKDXJLSD-UHFFFAOYSA-N
MW572.29 g/mol
LogP5.21
Rot. Bonds8

About N-[[4,5-dibromo-1-[(4-fluorophenyl)methyl]-3-methylpyrrol-2-yl]methyl]-4-methyl-N-(2-oxoethyl)benzenesulfonamide

N-[[4,5-dibromo-1-[(4-fluorophenyl)methyl]-3-methylpyrrol-2-yl]methyl]-4-methyl-N-(2-oxoethyl)benzenesulfonamide (PubChem CID 89085166) has the molecular formula C22H21Br2FN2O3S and a molecular weight of 572.29 g/mol. Its IUPAC name is N-[[4,5-dibromo-1-[(4-fluorophenyl)methyl]-3-methylpyrrol-2-yl]methyl]-4-methyl-N-(2-oxoethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[4,5-dibromo-1-[(4-fluorophenyl)methyl]-3-methylpyrrol-2-yl]methyl]-4-methyl-N-(2-oxoethyl)benzenesulfonamide
PubChem CID89085166
Molecular FormulaC22H21Br2FN2O3S
Molecular Weight572.29 g/mol
Exact Mass569.96
IUPAC NameN-[[4,5-dibromo-1-[(4-fluorophenyl)methyl]-3-methylpyrrol-2-yl]methyl]-4-methyl-N-(2-oxoethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC=O)Cc2c(C)c(Br)c(Br)n2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C22H21Br2FN2O3S/c1-15-3-9-19(10-4-15)31(29,30)26(11-12-28)14-20-16(2)21(23)22(24)27(20)13-17-5-7-18(25)8-6-17/h3-10,12H,11,13-14H2,1-2H3
InChIKeyYPJYIKYKDXJLSD-UHFFFAOYSA-N
XLogP5.21
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.29
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[4,5-dibromo-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(4-methylphenyl)sulfonylamino]acetate
CID 150873098
ethyl 4,5-dibromo-2-(bromomethyl)-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 4,5-dibromo-2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 2-[(4-methylphenyl)methylamino]acetate;ethyl 2-[(4-methylphenyl)sulfonylamino]acetate
CID 159951049
tert-butyl 2-[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetate
CID 100984414
N-[(4-fluorophenyl)methyl]-N-(2-hydrazinyl-2-oxoethyl)-4-methylbenzenesulfonamide
CID 126072480
ethyl 5-[[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46295389
N-(4-bromo-2,6-diethylphenyl)-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 100797999
2-[4-[[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetamide
CID 100793272
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)acetamide
CID 987006
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(4-fluorophenyl)acetamide
CID 1324652
N-(2-bromoprop-2-enyl)-N-[(E)-3-(4-fluorophenyl)prop-2-enyl]-4-methylbenzenesulfonamide
CID 163210393
N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methyl]-4-methylbenzenesulfonamide
CID 42819771
N-(4-bromo-2-fluorophenyl)-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126069025

Frequently Asked Questions

What is the IUPAC name of N-[[4,5-dibromo-1-[(4-fluorophenyl)methyl]-3-methylpyrrol-2-yl]methyl]-4-methyl-N-(2-oxoethyl)benzenesulfonamide?
The IUPAC name of N-[[4,5-dibromo-1-[(4-fluorophenyl)methyl]-3-methylpyrrol-2-yl]methyl]-4-methyl-N-(2-oxoethyl)benzenesulfonamide (CID 89085166) is N-[[4,5-dibromo-1-[(4-fluorophenyl)methyl]-3-methylpyrrol-2-yl]methyl]-4-methyl-N-(2-oxoethyl)benzenesulfonamide.
What is the SMILES notation for N-[[4,5-dibromo-1-[(4-fluorophenyl)methyl]-3-methylpyrrol-2-yl]methyl]-4-methyl-N-(2-oxoethyl)benzenesulfonamide?
The canonical SMILES for N-[[4,5-dibromo-1-[(4-fluorophenyl)methyl]-3-methylpyrrol-2-yl]methyl]-4-methyl-N-(2-oxoethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC=O)Cc2c(C)c(Br)c(Br)n2Cc2ccc(F)cc2)cc1.
What is the InChIKey of N-[[4,5-dibromo-1-[(4-fluorophenyl)methyl]-3-methylpyrrol-2-yl]methyl]-4-methyl-N-(2-oxoethyl)benzenesulfonamide?
The InChIKey is YPJYIKYKDXJLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Br2FN2O3S/c1-15-3-9-19(10-4-15)31(29,30)26(11-12-28)14-20-16(2)21(23)22(24)27(20)13-17-5-7-18(25)8-6-17/h3-10,12H,11,13-14H2,1-2H3.
What are the key properties of N-[[4,5-dibromo-1-[(4-fluorophenyl)methyl]-3-methylpyrrol-2-yl]methyl]-4-methyl-N-(2-oxoethyl)benzenesulfonamide?
N-[[4,5-dibromo-1-[(4-fluorophenyl)methyl]-3-methylpyrrol-2-yl]methyl]-4-methyl-N-(2-oxoethyl)benzenesulfonamide has a molecular weight of 572.29 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4,5-dibromo-1-[(4-fluorophenyl)methyl]-3-methylpyrrol-2-yl]methyl]-4-methyl-N-(2-oxoethyl)benzenesulfonamide is sourced from PubChem (CID 89085166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).