4-bromo-N-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide

C18H24BrN3O2S2 — CID 5310120

IUPAC4-bromo-N-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(Br)cc1)C(c1cccs1)N1CCN(C)CC1
InChIInChI=1S/C18H24BrN3O2S2/c1-14(20-26(23,24)16-7-5-15(19)6-8-16)18(17-4-3-13-25-17)22-11-9-21(2)10-12-22/h3-8,13-14,18,20H,9-12H2,1-2H3
InChIKeyYDHCPPARWKBLFY-UHFFFAOYSA-N
MW458.45 g/mol
LogP3.17
Rot. Bonds6

About 4-bromo-N-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide

4-bromo-N-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide (PubChem CID 5310120) has the molecular formula C18H24BrN3O2S2 and a molecular weight of 458.45 g/mol. Its IUPAC name is 4-bromo-N-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
PubChem CID5310120
Molecular FormulaC18H24BrN3O2S2
Molecular Weight458.45 g/mol
Exact Mass457.05
IUPAC Name4-bromo-N-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(Br)cc1)C(c1cccs1)N1CCN(C)CC1
InChIInChI=1S/C18H24BrN3O2S2/c1-14(20-26(23,24)16-7-5-15(19)6-8-16)18(17-4-3-13-25-17)22-11-9-21(2)10-12-22/h3-8,13-14,18,20H,9-12H2,1-2H3
InChIKeyYDHCPPARWKBLFY-UHFFFAOYSA-N
XLogP3.17
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide (CID 5310120) is 4-bromo-N-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide is CC(NS(=O)(=O)c1ccc(Br)cc1)C(c1cccs1)N1CCN(C)CC1.
What is the InChIKey of 4-bromo-N-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide?
The InChIKey is YDHCPPARWKBLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O2S2/c1-14(20-26(23,24)16-7-5-15(19)6-8-16)18(17-4-3-13-25-17)22-11-9-21(2)10-12-22/h3-8,13-14,18,20H,9-12H2,1-2H3.
What are the key properties of 4-bromo-N-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide?
4-bromo-N-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide has a molecular weight of 458.45 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 5310120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).