N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide

C16H18N4O6S — CID 1048482

IUPACN-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
SMILESCS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1
InChIInChI=1S/C16H18N4O6S/c1-27(24,25)19-10-8-18(9-11-19)13-4-2-12(3-5-13)17-16(21)14-6-7-15(26-14)20(22)23/h2-7H,8-11H2,1H3,(H,17,21)
InChIKeyMXTNZVIHCBHWBV-UHFFFAOYSA-N
MW394.41 g/mol
LogP1.52
Rot. Bonds5

About N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide

N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide (PubChem CID 1048482) has the molecular formula C16H18N4O6S and a molecular weight of 394.41 g/mol. Its IUPAC name is N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
PubChem CID1048482
Molecular FormulaC16H18N4O6S
Molecular Weight394.41 g/mol
Exact Mass394.09
IUPAC NameN-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
SMILESCS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1
InChIInChI=1S/C16H18N4O6S/c1-27(24,25)19-10-8-18(9-11-19)13-4-2-12(3-5-13)17-16(21)14-6-7-15(26-14)20(22)23/h2-7H,8-11H2,1H3,(H,17,21)
InChIKeyMXTNZVIHCBHWBV-UHFFFAOYSA-N
XLogP1.52
TPSA126.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide (CID 1048482) is N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide is CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1.
What is the InChIKey of N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide?
The InChIKey is MXTNZVIHCBHWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O6S/c1-27(24,25)19-10-8-18(9-11-19)13-4-2-12(3-5-13)17-16(21)14-6-7-15(26-14)20(22)23/h2-7H,8-11H2,1H3,(H,17,21).
What are the key properties of N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide?
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide has a molecular weight of 394.41 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 1048482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).