2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide

C22H20BrN3O7S2 — CID 3931220

IUPAC2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H20BrN3O7S2/c1-34(28,29)26(18-8-11-20-21(12-18)33-14-32-20)13-22(27)24-16-6-9-19(10-7-16)35(30,31)25-17-4-2-15(23)3-5-17/h2-12,25H,13-14H2,1H3,(H,24,27)
InChIKeyLPFVRQGRTQNMMV-UHFFFAOYSA-N
MW582.45 g/mol
LogP3.38
Rot. Bonds8

About 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide (PubChem CID 3931220) has the molecular formula C22H20BrN3O7S2 and a molecular weight of 582.45 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide
PubChem CID3931220
Molecular FormulaC22H20BrN3O7S2
Molecular Weight582.45 g/mol
Exact Mass580.99
IUPAC Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H20BrN3O7S2/c1-34(28,29)26(18-8-11-20-21(12-18)33-14-32-20)13-22(27)24-16-6-9-19(10-7-16)35(30,31)25-17-4-2-15(23)3-5-17/h2-12,25H,13-14H2,1H3,(H,24,27)
InChIKeyLPFVRQGRTQNMMV-UHFFFAOYSA-N
XLogP3.38
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.45
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]acetamide
CID 126416272
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2982791
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-chlorophenyl)acetamide
CID 6488401
2-(3-acetyl-N-methylsulfonylanilino)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide
CID 126416895
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100502730
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 1251736
N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 1001054
ethyl 4-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 1289277
N-(1,3-benzodioxol-5-yl)-2-(4-chloro-N-methylsulfonylanilino)acetamide
CID 1148607
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-fluorophenyl)acetamide
CID 113156578
N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43880995
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide
CID 43881021

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide (CID 3931220) is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide is CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide?
The InChIKey is LPFVRQGRTQNMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O7S2/c1-34(28,29)26(18-8-11-20-21(12-18)33-14-32-20)13-22(27)24-16-6-9-19(10-7-16)35(30,31)25-17-4-2-15(23)3-5-17/h2-12,25H,13-14H2,1H3,(H,24,27).
What are the key properties of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide?
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide has a molecular weight of 582.45 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 3931220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).