4-acetyl-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

C21H20BrN3O4S — CID 71771099

IUPAC4-acetyl-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)c1C
InChIInChI=1S/C21H20BrN3O4S/c1-12-19(14(3)26)13(2)23-20(12)21(27)24-17-5-4-6-18(11-17)30(28,29)25-16-9-7-15(22)8-10-16/h4-11,23,25H,1-3H3,(H,24,27)
InChIKeyZMCLUQQYGJPSEJ-UHFFFAOYSA-N
MW490.38 g/mol
LogP4.65
Rot. Bonds6

About 4-acetyl-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

4-acetyl-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 71771099) has the molecular formula C21H20BrN3O4S and a molecular weight of 490.38 g/mol. Its IUPAC name is 4-acetyl-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID71771099
Molecular FormulaC21H20BrN3O4S
Molecular Weight490.38 g/mol
Exact Mass489.04
IUPAC Name4-acetyl-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)c1C
InChIInChI=1S/C21H20BrN3O4S/c1-12-19(14(3)26)13(2)23-20(12)21(27)24-17-5-4-6-18(11-17)30(28,29)25-16-9-7-15(22)8-10-16/h4-11,23,25H,1-3H3,(H,24,27)
InChIKeyZMCLUQQYGJPSEJ-UHFFFAOYSA-N
XLogP4.65
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.38
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 25335187
4-acetyl-3,5-dimethyl-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]-1H-pyrrole-2-carboxamide
CID 35865008
4-acetyl-N-[3-[(4-bromophenyl)sulfamoyl]-4-[3-(dimethylamino)propoxy]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 73330286
methyl 2,4-dimethyl-5-[(3-methylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 17463841
4-acetyl-3,5-dimethyl-N-(3-propan-2-ylphenyl)-1H-pyrrole-2-carboxamide
CID 36567496
4-acetyl-3,5-dimethyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide
CID 2125108
N-(4-bromophenyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 1116088
4-acetyl-N-(3,4-dimethoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 2519212
4-acetyl-N-[4-(diethylsulfamoyl)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 9415910
4-acetyl-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 5033969
4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 3239225
4-acetyl-3,5-dimethyl-N-[4-(methylcarbamoylamino)phenyl]-1H-pyrrole-2-carboxamide
CID 46603718

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 71771099) is 4-acetyl-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is CC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)c1C.
What is the InChIKey of 4-acetyl-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is ZMCLUQQYGJPSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O4S/c1-12-19(14(3)26)13(2)23-20(12)21(27)24-17-5-4-6-18(11-17)30(28,29)25-16-9-7-15(22)8-10-16/h4-11,23,25H,1-3H3,(H,24,27).
What are the key properties of 4-acetyl-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 490.38 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 71771099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).