2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(2-methylphenyl)propanamide

C18H22BrN3O3S2 — CID 55355706

IUPAC2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(2-methylphenyl)propanamide
SMILESCc1ccccc1NC(=O)C(C)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C18H22BrN3O3S2/c1-13-5-3-4-6-15(13)20-18(23)14(2)21-9-11-22(12-10-21)27(24,25)17-8-7-16(19)26-17/h3-8,14H,9-12H2,1-2H3,(H,20,23)
InChIKeyHVJZFOHTKMVUBR-UHFFFAOYSA-N
MW472.43 g/mol
LogP3.15
Rot. Bonds5

About 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(2-methylphenyl)propanamide

2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(2-methylphenyl)propanamide (PubChem CID 55355706) has the molecular formula C18H22BrN3O3S2 and a molecular weight of 472.43 g/mol. Its IUPAC name is 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(2-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(2-methylphenyl)propanamide
PubChem CID55355706
Molecular FormulaC18H22BrN3O3S2
Molecular Weight472.43 g/mol
Exact Mass471.03
IUPAC Name2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(2-methylphenyl)propanamide
SMILESCc1ccccc1NC(=O)C(C)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C18H22BrN3O3S2/c1-13-5-3-4-6-15(13)20-18(23)14(2)21-9-11-22(12-10-21)27(24,25)17-8-7-16(19)26-17/h3-8,14H,9-12H2,1-2H3,(H,20,23)
InChIKeyHVJZFOHTKMVUBR-UHFFFAOYSA-N
XLogP3.15
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(2,4-dimethylphenyl)propanamide
CID 46563308
(2R)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methylphenyl)propanamide
CID 97072858
2-(4-acetylpiperazin-1-yl)-N-(2-methylphenyl)propanamide
CID 51167865
1-(5-bromothiophen-2-yl)sulfonyl-4-[(1S)-1-phenylethyl]piperazine
CID 39903994
N-(2-bromophenyl)-4-(5-bromothiophen-2-yl)sulfonylpiperazine-1-carboxamide
CID 17217969
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(2-methylphenyl)propanamide
CID 46558770
N-tert-butyl-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide
CID 17457260
(2R)-N-(2-methylphenyl)-2-[4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]propanamide
CID 129397528
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 24680007
methyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 55508704
(2S)-N-(2,5-dimethylphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 9494294
(2S)-N-(2-phenylphenyl)-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 97067590

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(2-methylphenyl)propanamide?
The IUPAC name of 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(2-methylphenyl)propanamide (CID 55355706) is 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(2-methylphenyl)propanamide.
What is the SMILES notation for 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(2-methylphenyl)propanamide?
The canonical SMILES for 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(2-methylphenyl)propanamide is Cc1ccccc1NC(=O)C(C)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(2-methylphenyl)propanamide?
The InChIKey is HVJZFOHTKMVUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O3S2/c1-13-5-3-4-6-15(13)20-18(23)14(2)21-9-11-22(12-10-21)27(24,25)17-8-7-16(19)26-17/h3-8,14H,9-12H2,1-2H3,(H,20,23).
What are the key properties of 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(2-methylphenyl)propanamide?
2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(2-methylphenyl)propanamide has a molecular weight of 472.43 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(2-methylphenyl)propanamide is sourced from PubChem (CID 55355706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).