5-bromo-N-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide

C18H22BrN3O3S2 — CID 3239931

IUPAC5-bromo-N-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide
SMILESCc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3ccc(Br)s3)CC2C)cc1
InChIInChI=1S/C18H22BrN3O3S2/c1-13-3-5-15(6-4-13)22-10-9-21(12-14(22)2)17(23)11-20-27(24,25)18-8-7-16(19)26-18/h3-8,14,20H,9-12H2,1-2H3
InChIKeyXHRHHHXIEIWKNQ-UHFFFAOYSA-N
MW472.43 g/mol
LogP2.83
Rot. Bonds5

About 5-bromo-N-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide

5-bromo-N-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide (PubChem CID 3239931) has the molecular formula C18H22BrN3O3S2 and a molecular weight of 472.43 g/mol. Its IUPAC name is 5-bromo-N-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide
PubChem CID3239931
Molecular FormulaC18H22BrN3O3S2
Molecular Weight472.43 g/mol
Exact Mass471.03
IUPAC Name5-bromo-N-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide
SMILESCc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3ccc(Br)s3)CC2C)cc1
InChIInChI=1S/C18H22BrN3O3S2/c1-13-3-5-15(6-4-13)22-10-9-21(12-14(22)2)17(23)11-20-27(24,25)18-8-7-16(19)26-18/h3-8,14,20H,9-12H2,1-2H3
InChIKeyXHRHHHXIEIWKNQ-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide (CID 3239931) is 5-bromo-N-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide is Cc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3ccc(Br)s3)CC2C)cc1.
What is the InChIKey of 5-bromo-N-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide?
The InChIKey is XHRHHHXIEIWKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O3S2/c1-13-3-5-15(6-4-13)22-10-9-21(12-14(22)2)17(23)11-20-27(24,25)18-8-7-16(19)26-18/h3-8,14,20H,9-12H2,1-2H3.
What are the key properties of 5-bromo-N-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide?
5-bromo-N-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide has a molecular weight of 472.43 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 3239931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).