2-(4-bromophenyl)-N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]acetamide

C30H34BrN3O4S — CID 166354166

IUPAC2-(4-bromophenyl)-N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]acetamide
SMILESCc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccccc3NC(=O)Cc3ccc(Br)cc3)CC2)c(C)c1C
InChIInChI=1S/C30H34BrN3O4S/c1-19-20(2)22(4)29(23(5)21(19)3)39(37,38)34-16-14-33(15-17-34)30(36)26-8-6-7-9-27(26)32-28(35)18-24-10-12-25(31)13-11-24/h6-13H,14-18H2,1-5H3,(H,32,35)
InChIKeyRHTSSQLHOSPVPY-UHFFFAOYSA-N
MW612.59 g/mol
LogP5.32
Rot. Bonds6

About 2-(4-bromophenyl)-N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]acetamide

2-(4-bromophenyl)-N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]acetamide (PubChem CID 166354166) has the molecular formula C30H34BrN3O4S and a molecular weight of 612.59 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]acetamide
PubChem CID166354166
Molecular FormulaC30H34BrN3O4S
Molecular Weight612.59 g/mol
Exact Mass611.15
IUPAC Name2-(4-bromophenyl)-N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]acetamide
SMILESCc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccccc3NC(=O)Cc3ccc(Br)cc3)CC2)c(C)c1C
InChIInChI=1S/C30H34BrN3O4S/c1-19-20(2)22(4)29(23(5)21(19)3)39(37,38)34-16-14-33(15-17-34)30(36)26-8-6-7-9-27(26)32-28(35)18-24-10-12-25(31)13-11-24/h6-13H,14-18H2,1-5H3,(H,32,35)
InChIKeyRHTSSQLHOSPVPY-UHFFFAOYSA-N
XLogP5.32
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.59
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-bromophenyl)-N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]acetamide with MolForge

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Related Compounds

[2-(methoxymethyl)phenyl]-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 52577913
2-(4-aminophenyl)-N-[2-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 54795789
2-(4-bromophenyl)-N-[2-oxo-1-phenyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethyl]acetamide
CID 166353624
2-(4-aminophenyl)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 54795746
2-(4-acetamidophenyl)-N-[2-(piperidine-1-carbonyl)phenyl]acetamide
CID 78806404
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[2-(piperidine-1-carbonyl)phenyl]acetamide
CID 55437029
2-(4-acetamidophenyl)-N-[2-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 87030997
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 17461395
2-(4-aminophenyl)-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 119760315
N-[2-[2-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]anilino]-2-oxoethyl]-2-phenylacetamide
CID 51942969
N-benzyl-N-[(4-bromophenyl)methyl]-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 166347847
2-(4-nitrophenyl)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]acetamide
CID 17256670

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]acetamide?
The IUPAC name of 2-(4-bromophenyl)-N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]acetamide (CID 166354166) is 2-(4-bromophenyl)-N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]acetamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]acetamide?
The canonical SMILES for 2-(4-bromophenyl)-N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]acetamide is Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccccc3NC(=O)Cc3ccc(Br)cc3)CC2)c(C)c1C.
What is the InChIKey of 2-(4-bromophenyl)-N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]acetamide?
The InChIKey is RHTSSQLHOSPVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrN3O4S/c1-19-20(2)22(4)29(23(5)21(19)3)39(37,38)34-16-14-33(15-17-34)30(36)26-8-6-7-9-27(26)32-28(35)18-24-10-12-25(31)13-11-24/h6-13H,14-18H2,1-5H3,(H,32,35).
What are the key properties of 2-(4-bromophenyl)-N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]acetamide?
2-(4-bromophenyl)-N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]acetamide has a molecular weight of 612.59 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 166354166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).