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

C17H20BrN3O4S2 — CID 15988696

IUPAC5-bromo-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide
SMILESCOc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C17H20BrN3O4S2/c1-25-14-4-2-13(3-5-14)20-8-10-21(11-9-20)16(22)12-19-27(23,24)17-7-6-15(18)26-17/h2-7,19H,8-12H2,1H3
InChIKeyURSFXDBRFQOLMF-UHFFFAOYSA-N
MW474.40 g/mol
LogP2.15
Rot. Bonds6

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

5-bromo-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide (PubChem CID 15988696) has the molecular formula C17H20BrN3O4S2 and a molecular weight of 474.40 g/mol. Its IUPAC name is 5-bromo-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide
PubChem CID15988696
Molecular FormulaC17H20BrN3O4S2
Molecular Weight474.40 g/mol
Exact Mass473.01
IUPAC Name5-bromo-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide
SMILESCOc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C17H20BrN3O4S2/c1-25-14-4-2-13(3-5-14)20-8-10-21(11-9-20)16(22)12-19-27(23,24)17-7-6-15(18)26-17/h2-7,19H,8-12H2,1H3
InChIKeyURSFXDBRFQOLMF-UHFFFAOYSA-N
XLogP2.15
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-Methoxyphenyl)piperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone
CID 2093114
1-(4-Methoxyphenyl)-4-{[1-(thien-2-ylsulfonyl)piperidin-4-yl]carbonyl}piperazine
CID 15988659
5-Bromo-N-{2-[4-(2-methoxyphenyl)piperazin-1-YL]-2-oxoethyl}thiophene-2-sulfonamide
CID 15988692
3-(5-bromothiophen-2-yl)sulfonyl-N-(4-ethoxyphenyl)propanamide
CID 15988713
N-(4-Methoxyphenyl)-2-(N-methyl5-bromothiophene-2-sulfonamido)acetamide
CID 15995263
(2S)-4-(2-chloroacetyl)-N-(4-methoxyphenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
CID 169423201
1-[(5-Bromo-2-thienyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 1376847
N-methyl-N-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]thiophene-2-sulfonamide
CID 2355897
N-[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]phenyl]-N-methylthiophene-2-sulfonamide
CID 2372951
5-bromo-N-{3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}thiophene-2-sulfonamide
CID 3240566
N~1~-(4-methoxyphenyl)-N~2~-methyl-N~2~-(thien-2-ylsulfonyl)glycinamide
CID 3241065
5-bromo-N-{3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}thiophene-2-sulfonamide
CID 3241609

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide (CID 15988696) is 5-bromo-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide is COc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3ccc(Br)s3)CC2)cc1.
What is the InChIKey of 5-bromo-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide?
The InChIKey is URSFXDBRFQOLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O4S2/c1-25-14-4-2-13(3-5-14)20-8-10-21(11-9-20)16(22)12-19-27(23,24)17-7-6-15(18)26-17/h2-7,19H,8-12H2,1H3.
What are the key properties of 5-bromo-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide?
5-bromo-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide has a molecular weight of 474.40 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 15988696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).