N-[4-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-oxobutyl]furan-2-carboxamide

C18H23N3O5S2 — CID 24682710

IUPACN-[4-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-oxobutyl]furan-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCCNC(=O)c3ccco3)CC2)s1
InChIInChI=1S/C18H23N3O5S2/c1-14-6-7-17(27-14)28(24,25)21-11-9-20(10-12-21)16(22)5-2-8-19-18(23)15-4-3-13-26-15/h3-4,6-7,13H,2,5,8-12H2,1H3,(H,19,23)
InChIKeyFEMMUBYXIMKILT-UHFFFAOYSA-N
MW425.53 g/mol
LogP1.69
Rot. Bonds7

About N-[4-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-oxobutyl]furan-2-carboxamide

N-[4-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-oxobutyl]furan-2-carboxamide (PubChem CID 24682710) has the molecular formula C18H23N3O5S2 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[4-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-oxobutyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-oxobutyl]furan-2-carboxamide
PubChem CID24682710
Molecular FormulaC18H23N3O5S2
Molecular Weight425.53 g/mol
Exact Mass425.11
IUPAC NameN-[4-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-oxobutyl]furan-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCCNC(=O)c3ccco3)CC2)s1
InChIInChI=1S/C18H23N3O5S2/c1-14-6-7-17(27-14)28(24,25)21-11-9-20(10-12-21)16(22)5-2-8-19-18(23)15-4-3-13-26-15/h3-4,6-7,13H,2,5,8-12H2,1H3,(H,19,23)
InChIKeyFEMMUBYXIMKILT-UHFFFAOYSA-N
XLogP1.69
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.69
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 N-[4-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-oxobutyl]furan-2-carboxamide?
The IUPAC name of N-[4-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-oxobutyl]furan-2-carboxamide (CID 24682710) is N-[4-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-oxobutyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-oxobutyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-oxobutyl]furan-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCCNC(=O)c3ccco3)CC2)s1.
What is the InChIKey of N-[4-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-oxobutyl]furan-2-carboxamide?
The InChIKey is FEMMUBYXIMKILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S2/c1-14-6-7-17(27-14)28(24,25)21-11-9-20(10-12-21)16(22)5-2-8-19-18(23)15-4-3-13-26-15/h3-4,6-7,13H,2,5,8-12H2,1H3,(H,19,23).
What are the key properties of N-[4-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-oxobutyl]furan-2-carboxamide?
N-[4-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-oxobutyl]furan-2-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-oxobutyl]furan-2-carboxamide is sourced from PubChem (CID 24682710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).