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

C17H20BrN3O4S2 — CID 15988692

IUPAC5-bromo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide
SMILESCOc1ccccc1N1CCN(C(=O)CNS(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C17H20BrN3O4S2/c1-25-14-5-3-2-4-13(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
InChIKeyUDEBKOBVOYCHSY-UHFFFAOYSA-N
MW474.40 g/mol
LogP2.15
Rot. Bonds6

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

5-bromo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide (PubChem CID 15988692) has the molecular formula C17H20BrN3O4S2 and a molecular weight of 474.40 g/mol. Its IUPAC name is 5-bromo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide
PubChem CID15988692
Molecular FormulaC17H20BrN3O4S2
Molecular Weight474.40 g/mol
Exact Mass473.01
IUPAC Name5-bromo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide
SMILESCOc1ccccc1N1CCN(C(=O)CNS(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C17H20BrN3O4S2/c1-25-14-5-3-2-4-13(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
InChIKeyUDEBKOBVOYCHSY-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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide (CID 15988692) is 5-bromo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide is COc1ccccc1N1CCN(C(=O)CNS(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of 5-bromo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide?
The InChIKey is UDEBKOBVOYCHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O4S2/c1-25-14-5-3-2-4-13(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-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide?
5-bromo-N-[2-[4-(2-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-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 15988692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).