7-[[2-[4-(3-bromothiophene-2-carbonyl)-3-methylpiperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methyl-2,3-dihydro-1-benzoxepine-4-carboxylic acid

C36H36BrN3O6S2 — CID 167174629

IUPAC7-[[2-[4-(3-bromothiophene-2-carbonyl)-3-methylpiperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methyl-2,3-dihydro-1-benzoxepine-4-carboxylic acid
SMILESCC1=C(C(=O)O)CCOc2ccc(S(=O)(=O)N(CCc3ccccc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)C(C)C3)cc21
InChIInChI=1S/C36H36BrN3O6S2/c1-24-23-38(18-19-39(24)35(41)34-30(37)16-21-47-34)31-10-6-7-11-32(31)40(17-14-26-8-4-3-5-9-26)48(44,45)27-12-13-33-29(22-27)25(2)28(36(42)43)15-20-46-33/h3-13,16,21-22,24H,14-15,17-20,23H2,1-2H3,(H,42,43)
InChIKeyXDTMWCPKIMUUBX-UHFFFAOYSA-N
MW750.74 g/mol
LogP6.94
Rot. Bonds9

About 7-[[2-[4-(3-bromothiophene-2-carbonyl)-3-methylpiperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methyl-2,3-dihydro-1-benzoxepine-4-carboxylic acid

7-[[2-[4-(3-bromothiophene-2-carbonyl)-3-methylpiperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methyl-2,3-dihydro-1-benzoxepine-4-carboxylic acid (PubChem CID 167174629) has the molecular formula C36H36BrN3O6S2 and a molecular weight of 750.74 g/mol. Its IUPAC name is 7-[[2-[4-(3-bromothiophene-2-carbonyl)-3-methylpiperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methyl-2,3-dihydro-1-benzoxepine-4-carboxylic acid.

Molecular Properties

Compound Name7-[[2-[4-(3-bromothiophene-2-carbonyl)-3-methylpiperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methyl-2,3-dihydro-1-benzoxepine-4-carboxylic acid
PubChem CID167174629
Molecular FormulaC36H36BrN3O6S2
Molecular Weight750.74 g/mol
Exact Mass749.12
IUPAC Name7-[[2-[4-(3-bromothiophene-2-carbonyl)-3-methylpiperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methyl-2,3-dihydro-1-benzoxepine-4-carboxylic acid
SMILESCC1=C(C(=O)O)CCOc2ccc(S(=O)(=O)N(CCc3ccccc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)C(C)C3)cc21
InChIInChI=1S/C36H36BrN3O6S2/c1-24-23-38(18-19-39(24)35(41)34-30(37)16-21-47-34)31-10-6-7-11-32(31)40(17-14-26-8-4-3-5-9-26)48(44,45)27-12-13-33-29(22-27)25(2)28(36(42)43)15-20-46-33/h3-13,16,21-22,24H,14-15,17-20,23H2,1-2H3,(H,42,43)
InChIKeyXDTMWCPKIMUUBX-UHFFFAOYSA-N
XLogP6.94
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.74
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-[4-(3-bromothiophene-2-carbonyl)-3-methylpiperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methyl-2,3-dihydro-1-benzoxepine-4-carboxylic acid?
The IUPAC name of 7-[[2-[4-(3-bromothiophene-2-carbonyl)-3-methylpiperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methyl-2,3-dihydro-1-benzoxepine-4-carboxylic acid (CID 167174629) is 7-[[2-[4-(3-bromothiophene-2-carbonyl)-3-methylpiperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methyl-2,3-dihydro-1-benzoxepine-4-carboxylic acid.
What is the SMILES notation for 7-[[2-[4-(3-bromothiophene-2-carbonyl)-3-methylpiperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methyl-2,3-dihydro-1-benzoxepine-4-carboxylic acid?
The canonical SMILES for 7-[[2-[4-(3-bromothiophene-2-carbonyl)-3-methylpiperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methyl-2,3-dihydro-1-benzoxepine-4-carboxylic acid is CC1=C(C(=O)O)CCOc2ccc(S(=O)(=O)N(CCc3ccccc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)C(C)C3)cc21.
What is the InChIKey of 7-[[2-[4-(3-bromothiophene-2-carbonyl)-3-methylpiperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methyl-2,3-dihydro-1-benzoxepine-4-carboxylic acid?
The InChIKey is XDTMWCPKIMUUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36BrN3O6S2/c1-24-23-38(18-19-39(24)35(41)34-30(37)16-21-47-34)31-10-6-7-11-32(31)40(17-14-26-8-4-3-5-9-26)48(44,45)27-12-13-33-29(22-27)25(2)28(36(42)43)15-20-46-33/h3-13,16,21-22,24H,14-15,17-20,23H2,1-2H3,(H,42,43).
What are the key properties of 7-[[2-[4-(3-bromothiophene-2-carbonyl)-3-methylpiperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methyl-2,3-dihydro-1-benzoxepine-4-carboxylic acid?
7-[[2-[4-(3-bromothiophene-2-carbonyl)-3-methylpiperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methyl-2,3-dihydro-1-benzoxepine-4-carboxylic acid has a molecular weight of 750.74 g/mol, XLogP of 6.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-[4-(3-bromothiophene-2-carbonyl)-3-methylpiperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methyl-2,3-dihydro-1-benzoxepine-4-carboxylic acid is sourced from PubChem (CID 167174629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).