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

C12H18BrN3O3S2 — CID 3451995

IUPAC5-bromo-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]thiophene-2-sulfonamide
SMILESCCN1CCN(C(=O)CNS(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C12H18BrN3O3S2/c1-2-15-5-7-16(8-6-15)11(17)9-14-21(18,19)12-4-3-10(13)20-12/h3-4,14H,2,5-9H2,1H3
InChIKeyCSCHFCQITLSUCQ-UHFFFAOYSA-N
MW396.33 g/mol
LogP0.95
Rot. Bonds5

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

5-bromo-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]thiophene-2-sulfonamide (PubChem CID 3451995) has the molecular formula C12H18BrN3O3S2 and a molecular weight of 396.33 g/mol. Its IUPAC name is 5-bromo-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]thiophene-2-sulfonamide
PubChem CID3451995
Molecular FormulaC12H18BrN3O3S2
Molecular Weight396.33 g/mol
Exact Mass395.00
IUPAC Name5-bromo-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]thiophene-2-sulfonamide
SMILESCCN1CCN(C(=O)CNS(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C12H18BrN3O3S2/c1-2-15-5-7-16(8-6-15)11(17)9-14-21(18,19)12-4-3-10(13)20-12/h3-4,14H,2,5-9H2,1H3
InChIKeyCSCHFCQITLSUCQ-UHFFFAOYSA-N
XLogP0.95
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]thiophene-2-sulfonamide (CID 3451995) is 5-bromo-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]thiophene-2-sulfonamide is CCN1CCN(C(=O)CNS(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of 5-bromo-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]thiophene-2-sulfonamide?
The InChIKey is CSCHFCQITLSUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O3S2/c1-2-15-5-7-16(8-6-15)11(17)9-14-21(18,19)12-4-3-10(13)20-12/h3-4,14H,2,5-9H2,1H3.
What are the key properties of 5-bromo-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]thiophene-2-sulfonamide?
5-bromo-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]thiophene-2-sulfonamide has a molecular weight of 396.33 g/mol, XLogP of 0.95, 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-(4-ethylpiperazin-1-yl)-2-oxoethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 3451995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).