N-[4-(3-azaspiro[5.5]undecan-3-ylsulfonyl)phenyl]-5-nitrofuran-2-carboxamide

C21H25N3O6S — CID 52940457

IUPACN-[4-(3-azaspiro[5.5]undecan-3-ylsulfonyl)phenyl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCC3(CCCCC3)CC2)cc1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C21H25N3O6S/c25-20(18-8-9-19(30-18)24(26)27)22-16-4-6-17(7-5-16)31(28,29)23-14-12-21(13-15-23)10-2-1-3-11-21/h4-9H,1-3,10-15H2,(H,22,25)
InChIKeyIZEYMPOIFOEGMN-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.18
Rot. Bonds5

About N-[4-(3-azaspiro[5.5]undecan-3-ylsulfonyl)phenyl]-5-nitrofuran-2-carboxamide

N-[4-(3-azaspiro[5.5]undecan-3-ylsulfonyl)phenyl]-5-nitrofuran-2-carboxamide (PubChem CID 52940457) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is N-[4-(3-azaspiro[5.5]undecan-3-ylsulfonyl)phenyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3-azaspiro[5.5]undecan-3-ylsulfonyl)phenyl]-5-nitrofuran-2-carboxamide
PubChem CID52940457
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC NameN-[4-(3-azaspiro[5.5]undecan-3-ylsulfonyl)phenyl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCC3(CCCCC3)CC2)cc1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C21H25N3O6S/c25-20(18-8-9-19(30-18)24(26)27)22-16-4-6-17(7-5-16)31(28,29)23-14-12-21(13-15-23)10-2-1-3-11-21/h4-9H,1-3,10-15H2,(H,22,25)
InChIKeyIZEYMPOIFOEGMN-UHFFFAOYSA-N
XLogP4.18
TPSA122.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(3-azaspiro[5.5]undecan-3-ylsulfonyl)phenyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[4-(3-azaspiro[5.5]undecan-3-ylsulfonyl)phenyl]-5-nitrofuran-2-carboxamide (CID 52940457) is N-[4-(3-azaspiro[5.5]undecan-3-ylsulfonyl)phenyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[4-(3-azaspiro[5.5]undecan-3-ylsulfonyl)phenyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[4-(3-azaspiro[5.5]undecan-3-ylsulfonyl)phenyl]-5-nitrofuran-2-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCC3(CCCCC3)CC2)cc1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[4-(3-azaspiro[5.5]undecan-3-ylsulfonyl)phenyl]-5-nitrofuran-2-carboxamide?
The InChIKey is IZEYMPOIFOEGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c25-20(18-8-9-19(30-18)24(26)27)22-16-4-6-17(7-5-16)31(28,29)23-14-12-21(13-15-23)10-2-1-3-11-21/h4-9H,1-3,10-15H2,(H,22,25).
What are the key properties of N-[4-(3-azaspiro[5.5]undecan-3-ylsulfonyl)phenyl]-5-nitrofuran-2-carboxamide?
N-[4-(3-azaspiro[5.5]undecan-3-ylsulfonyl)phenyl]-5-nitrofuran-2-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-azaspiro[5.5]undecan-3-ylsulfonyl)phenyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 52940457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).