3-chloro-4-fluoro-N-[9-(5-nitrofuran-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzenesulfonamide

C20H21ClFN3O7S — CID 155569708

IUPAC3-chloro-4-fluoro-N-[9-(5-nitrofuran-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzenesulfonamide
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCC2(CC1)CC(NS(=O)(=O)c1ccc(F)c(Cl)c1)CCO2
InChIInChI=1S/C20H21ClFN3O7S/c21-15-11-14(1-2-16(15)22)33(29,30)23-13-5-10-31-20(12-13)6-8-24(9-7-20)19(26)17-3-4-18(32-17)25(27)28/h1-4,11,13,23H,5-10,12H2
InChIKeyKZIXKLCYWVQQHO-UHFFFAOYSA-N
MW501.92 g/mol
LogP3.11
Rot. Bonds5

About 3-chloro-4-fluoro-N-[9-(5-nitrofuran-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzenesulfonamide

3-chloro-4-fluoro-N-[9-(5-nitrofuran-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzenesulfonamide (PubChem CID 155569708) has the molecular formula C20H21ClFN3O7S and a molecular weight of 501.92 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[9-(5-nitrofuran-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[9-(5-nitrofuran-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzenesulfonamide
PubChem CID155569708
Molecular FormulaC20H21ClFN3O7S
Molecular Weight501.92 g/mol
Exact Mass501.08
IUPAC Name3-chloro-4-fluoro-N-[9-(5-nitrofuran-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzenesulfonamide
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCC2(CC1)CC(NS(=O)(=O)c1ccc(F)c(Cl)c1)CCO2
InChIInChI=1S/C20H21ClFN3O7S/c21-15-11-14(1-2-16(15)22)33(29,30)23-13-5-10-31-20(12-13)6-8-24(9-7-20)19(26)17-3-4-18(32-17)25(27)28/h1-4,11,13,23H,5-10,12H2
InChIKeyKZIXKLCYWVQQHO-UHFFFAOYSA-N
XLogP3.11
TPSA131.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.92
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-chloro-4-fluoro-N-[9-(5-nitrofuran-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[9-(5-nitrofuran-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzenesulfonamide (CID 155569708) is 3-chloro-4-fluoro-N-[9-(5-nitrofuran-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[9-(5-nitrofuran-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[9-(5-nitrofuran-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzenesulfonamide is O=C(c1ccc([N+](=O)[O-])o1)N1CCC2(CC1)CC(NS(=O)(=O)c1ccc(F)c(Cl)c1)CCO2.
What is the InChIKey of 3-chloro-4-fluoro-N-[9-(5-nitrofuran-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzenesulfonamide?
The InChIKey is KZIXKLCYWVQQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O7S/c21-15-11-14(1-2-16(15)22)33(29,30)23-13-5-10-31-20(12-13)6-8-24(9-7-20)19(26)17-3-4-18(32-17)25(27)28/h1-4,11,13,23H,5-10,12H2.
What are the key properties of 3-chloro-4-fluoro-N-[9-(5-nitrofuran-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzenesulfonamide?
3-chloro-4-fluoro-N-[9-(5-nitrofuran-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzenesulfonamide has a molecular weight of 501.92 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[9-(5-nitrofuran-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzenesulfonamide is sourced from PubChem (CID 155569708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).