N-benzyl-N-[(4-bromophenyl)methyl]-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide

C30H34BrN3O4S — CID 166347847

IUPACN-benzyl-N-[(4-bromophenyl)methyl]-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)C(=O)N(Cc3ccccc3)Cc3ccc(Br)cc3)CC2)c1C
InChIInChI=1S/C30H34BrN3O4S/c1-21-18-22(2)24(4)28(23(21)3)39(37,38)34-16-14-32(15-17-34)29(35)30(36)33(19-25-8-6-5-7-9-25)20-26-10-12-27(31)13-11-26/h5-13,18H,14-17,19-20H2,1-4H3
InChIKeyQMZRARBTSGHAQW-UHFFFAOYSA-N
MW612.59 g/mol
LogP4.74
Rot. Bonds6

About N-benzyl-N-[(4-bromophenyl)methyl]-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide

N-benzyl-N-[(4-bromophenyl)methyl]-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide (PubChem CID 166347847) has the molecular formula C30H34BrN3O4S and a molecular weight of 612.59 g/mol. Its IUPAC name is N-benzyl-N-[(4-bromophenyl)methyl]-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[(4-bromophenyl)methyl]-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide
PubChem CID166347847
Molecular FormulaC30H34BrN3O4S
Molecular Weight612.59 g/mol
Exact Mass611.15
IUPAC NameN-benzyl-N-[(4-bromophenyl)methyl]-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)C(=O)N(Cc3ccccc3)Cc3ccc(Br)cc3)CC2)c1C
InChIInChI=1S/C30H34BrN3O4S/c1-21-18-22(2)24(4)28(23(21)3)39(37,38)34-16-14-32(15-17-34)29(35)30(36)33(19-25-8-6-5-7-9-25)20-26-10-12-27(31)13-11-26/h5-13,18H,14-17,19-20H2,1-4H3
InChIKeyQMZRARBTSGHAQW-UHFFFAOYSA-N
XLogP4.74
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.59
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-N-[2-oxo-1-phenyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethyl]acetamide
CID 166353624
N-methyl-N-[2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide
CID 35677124
N-[2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethyl]-2-phenylacetamide
CID 38073776
1-benzyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine;hydrochloride
CID 71903213
N-[[4-chloro-2-(4-chlorophenoxy)phenyl]methyl]-N-ethyl-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 166354186
2-amino-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 119265641
N-[(2S)-4-phenylbutan-2-yl]-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26290785
1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 166405047
2-(4-bromophenyl)-N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]acetamide
CID 166354166
(4-methylphenyl)-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2674216
N-[4-oxo-4-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butan-2-yl]benzamide
CID 46689755
methyl 1-[2-[benzyl-[(4-bromophenyl)methyl]amino]-2-oxoacetyl]-3-(3-bromophenyl)pyrrolidine-3-carboxylate
CID 166354657

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(4-bromophenyl)methyl]-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-benzyl-N-[(4-bromophenyl)methyl]-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide (CID 166347847) is N-benzyl-N-[(4-bromophenyl)methyl]-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-benzyl-N-[(4-bromophenyl)methyl]-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-benzyl-N-[(4-bromophenyl)methyl]-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide is Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)C(=O)N(Cc3ccccc3)Cc3ccc(Br)cc3)CC2)c1C.
What is the InChIKey of N-benzyl-N-[(4-bromophenyl)methyl]-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide?
The InChIKey is QMZRARBTSGHAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrN3O4S/c1-21-18-22(2)24(4)28(23(21)3)39(37,38)34-16-14-32(15-17-34)29(35)30(36)33(19-25-8-6-5-7-9-25)20-26-10-12-27(31)13-11-26/h5-13,18H,14-17,19-20H2,1-4H3.
What are the key properties of N-benzyl-N-[(4-bromophenyl)methyl]-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide?
N-benzyl-N-[(4-bromophenyl)methyl]-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide has a molecular weight of 612.59 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(4-bromophenyl)methyl]-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 166347847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).