5-bromo-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-sulfonamide

C17H20BrN3O3S2 — CID 3241003

IUPAC5-bromo-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-sulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(Br)s1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H20BrN3O3S2/c18-15-6-7-17(25-15)26(23,24)19-9-8-16(22)21-12-10-20(11-13-21)14-4-2-1-3-5-14/h1-7,19H,8-13H2
InChIKeyBYLCLIBOWTXEOS-UHFFFAOYSA-N
MW458.40 g/mol
LogP2.53
Rot. Bonds6

About 5-bromo-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-sulfonamide

5-bromo-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-sulfonamide (PubChem CID 3241003) has the molecular formula C17H20BrN3O3S2 and a molecular weight of 458.40 g/mol. Its IUPAC name is 5-bromo-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-sulfonamide
PubChem CID3241003
Molecular FormulaC17H20BrN3O3S2
Molecular Weight458.40 g/mol
Exact Mass457.01
IUPAC Name5-bromo-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-sulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(Br)s1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H20BrN3O3S2/c18-15-6-7-17(25-15)26(23,24)19-9-8-16(22)21-12-10-20(11-13-21)14-4-2-1-3-5-14/h1-7,19H,8-13H2
InChIKeyBYLCLIBOWTXEOS-UHFFFAOYSA-N
XLogP2.53
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-sulfonamide (CID 3241003) is 5-bromo-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-sulfonamide is O=C(CCNS(=O)(=O)c1ccc(Br)s1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 5-bromo-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-sulfonamide?
The InChIKey is BYLCLIBOWTXEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O3S2/c18-15-6-7-17(25-15)26(23,24)19-9-8-16(22)21-12-10-20(11-13-21)14-4-2-1-3-5-14/h1-7,19H,8-13H2.
What are the key properties of 5-bromo-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-sulfonamide?
5-bromo-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-sulfonamide has a molecular weight of 458.40 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-sulfonamide is sourced from PubChem (CID 3241003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).