N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-sulfonamide

C16H19BrN4O3S2 — CID 60547640

IUPACN-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-sulfonamide
SMILESCC(NS(=O)(=O)c1cccs1)C(=O)N1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C16H19BrN4O3S2/c1-12(19-26(23,24)15-3-2-10-25-15)16(22)21-8-6-20(7-9-21)14-5-4-13(17)11-18-14/h2-5,10-12,19H,6-9H2,1H3
InChIKeyRJBJTTDBGFPVBJ-UHFFFAOYSA-N
MW459.39 g/mol
LogP1.92
Rot. Bonds5

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

N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-sulfonamide (PubChem CID 60547640) has the molecular formula C16H19BrN4O3S2 and a molecular weight of 459.39 g/mol. Its IUPAC name is N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-sulfonamide
PubChem CID60547640
Molecular FormulaC16H19BrN4O3S2
Molecular Weight459.39 g/mol
Exact Mass458.01
IUPAC NameN-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-sulfonamide
SMILESCC(NS(=O)(=O)c1cccs1)C(=O)N1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C16H19BrN4O3S2/c1-12(19-26(23,24)15-3-2-10-25-15)16(22)21-8-6-20(7-9-21)14-5-4-13(17)11-18-14/h2-5,10-12,19H,6-9H2,1H3
InChIKeyRJBJTTDBGFPVBJ-UHFFFAOYSA-N
XLogP1.92
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.39
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-sulfonamide (CID 60547640) is N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-sulfonamide is CC(NS(=O)(=O)c1cccs1)C(=O)N1CCN(c2ccc(Br)cn2)CC1.
What is the InChIKey of N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-sulfonamide?
The InChIKey is RJBJTTDBGFPVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O3S2/c1-12(19-26(23,24)15-3-2-10-25-15)16(22)21-8-6-20(7-9-21)14-5-4-13(17)11-18-14/h2-5,10-12,19H,6-9H2,1H3.
What are the key properties of N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-sulfonamide?
N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-sulfonamide has a molecular weight of 459.39 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 60547640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).