5-[(4-bromophenyl)sulfonylmethyl]-N-[3-(4-methylpiperazin-1-yl)propyl]furan-2-carboxamide

C20H26BrN3O4S — CID 5308514

IUPAC5-[(4-bromophenyl)sulfonylmethyl]-N-[3-(4-methylpiperazin-1-yl)propyl]furan-2-carboxamide
SMILESCN1CCN(CCCNC(=O)c2ccc(CS(=O)(=O)c3ccc(Br)cc3)o2)CC1
InChIInChI=1S/C20H26BrN3O4S/c1-23-11-13-24(14-12-23)10-2-9-22-20(25)19-8-5-17(28-19)15-29(26,27)18-6-3-16(21)4-7-18/h3-8H,2,9-15H2,1H3,(H,22,25)
InChIKeyYRKBOLFHTZUWIB-UHFFFAOYSA-N
MW484.42 g/mol
LogP2.38
Rot. Bonds8

About 5-[(4-bromophenyl)sulfonylmethyl]-N-[3-(4-methylpiperazin-1-yl)propyl]furan-2-carboxamide

5-[(4-bromophenyl)sulfonylmethyl]-N-[3-(4-methylpiperazin-1-yl)propyl]furan-2-carboxamide (PubChem CID 5308514) has the molecular formula C20H26BrN3O4S and a molecular weight of 484.42 g/mol. Its IUPAC name is 5-[(4-bromophenyl)sulfonylmethyl]-N-[3-(4-methylpiperazin-1-yl)propyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromophenyl)sulfonylmethyl]-N-[3-(4-methylpiperazin-1-yl)propyl]furan-2-carboxamide
PubChem CID5308514
Molecular FormulaC20H26BrN3O4S
Molecular Weight484.42 g/mol
Exact Mass483.08
IUPAC Name5-[(4-bromophenyl)sulfonylmethyl]-N-[3-(4-methylpiperazin-1-yl)propyl]furan-2-carboxamide
SMILESCN1CCN(CCCNC(=O)c2ccc(CS(=O)(=O)c3ccc(Br)cc3)o2)CC1
InChIInChI=1S/C20H26BrN3O4S/c1-23-11-13-24(14-12-23)10-2-9-22-20(25)19-8-5-17(28-19)15-29(26,27)18-6-3-16(21)4-7-18/h3-8H,2,9-15H2,1H3,(H,22,25)
InChIKeyYRKBOLFHTZUWIB-UHFFFAOYSA-N
XLogP2.38
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.42
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)sulfonylmethyl]-N-[3-(4-methylpiperazin-1-yl)propyl]furan-2-carboxamide?
The IUPAC name of 5-[(4-bromophenyl)sulfonylmethyl]-N-[3-(4-methylpiperazin-1-yl)propyl]furan-2-carboxamide (CID 5308514) is 5-[(4-bromophenyl)sulfonylmethyl]-N-[3-(4-methylpiperazin-1-yl)propyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-bromophenyl)sulfonylmethyl]-N-[3-(4-methylpiperazin-1-yl)propyl]furan-2-carboxamide?
The canonical SMILES for 5-[(4-bromophenyl)sulfonylmethyl]-N-[3-(4-methylpiperazin-1-yl)propyl]furan-2-carboxamide is CN1CCN(CCCNC(=O)c2ccc(CS(=O)(=O)c3ccc(Br)cc3)o2)CC1.
What is the InChIKey of 5-[(4-bromophenyl)sulfonylmethyl]-N-[3-(4-methylpiperazin-1-yl)propyl]furan-2-carboxamide?
The InChIKey is YRKBOLFHTZUWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3O4S/c1-23-11-13-24(14-12-23)10-2-9-22-20(25)19-8-5-17(28-19)15-29(26,27)18-6-3-16(21)4-7-18/h3-8H,2,9-15H2,1H3,(H,22,25).
What are the key properties of 5-[(4-bromophenyl)sulfonylmethyl]-N-[3-(4-methylpiperazin-1-yl)propyl]furan-2-carboxamide?
5-[(4-bromophenyl)sulfonylmethyl]-N-[3-(4-methylpiperazin-1-yl)propyl]furan-2-carboxamide has a molecular weight of 484.42 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)sulfonylmethyl]-N-[3-(4-methylpiperazin-1-yl)propyl]furan-2-carboxamide is sourced from PubChem (CID 5308514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).