N-[1'-[2-(4-nitrophenyl)ethyl]spiro[3H-1-benzofuran-2,3'-piperidine]-5-yl]methanesulfonamide

C21H25N3O5S — CID 19045434

IUPACN-[1'-[2-(4-nitrophenyl)ethyl]spiro[3H-1-benzofuran-2,3'-piperidine]-5-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)CC1(CCCN(CCc3ccc([N+](=O)[O-])cc3)C1)O2
InChIInChI=1S/C21H25N3O5S/c1-30(27,28)22-18-5-8-20-17(13-18)14-21(29-20)10-2-11-23(15-21)12-9-16-3-6-19(7-4-16)24(25)26/h3-8,13,22H,2,9-12,14-15H2,1H3
InChIKeyRNYLEGRKEAYUCY-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.98
Rot. Bonds6

About N-[1'-[2-(4-nitrophenyl)ethyl]spiro[3H-1-benzofuran-2,3'-piperidine]-5-yl]methanesulfonamide

N-[1'-[2-(4-nitrophenyl)ethyl]spiro[3H-1-benzofuran-2,3'-piperidine]-5-yl]methanesulfonamide (PubChem CID 19045434) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-[1'-[2-(4-nitrophenyl)ethyl]spiro[3H-1-benzofuran-2,3'-piperidine]-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1'-[2-(4-nitrophenyl)ethyl]spiro[3H-1-benzofuran-2,3'-piperidine]-5-yl]methanesulfonamide
PubChem CID19045434
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC NameN-[1'-[2-(4-nitrophenyl)ethyl]spiro[3H-1-benzofuran-2,3'-piperidine]-5-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)CC1(CCCN(CCc3ccc([N+](=O)[O-])cc3)C1)O2
InChIInChI=1S/C21H25N3O5S/c1-30(27,28)22-18-5-8-20-17(13-18)14-21(29-20)10-2-11-23(15-21)12-9-16-3-6-19(7-4-16)24(25)26/h3-8,13,22H,2,9-12,14-15H2,1H3
InChIKeyRNYLEGRKEAYUCY-UHFFFAOYSA-N
XLogP2.98
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.98
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-[1'-[2-(4-nitrophenyl)ethyl]spiro[3H-1-benzofuran-2,3'-piperidine]-5-yl]methanesulfonamide?
The IUPAC name of N-[1'-[2-(4-nitrophenyl)ethyl]spiro[3H-1-benzofuran-2,3'-piperidine]-5-yl]methanesulfonamide (CID 19045434) is N-[1'-[2-(4-nitrophenyl)ethyl]spiro[3H-1-benzofuran-2,3'-piperidine]-5-yl]methanesulfonamide.
What is the SMILES notation for N-[1'-[2-(4-nitrophenyl)ethyl]spiro[3H-1-benzofuran-2,3'-piperidine]-5-yl]methanesulfonamide?
The canonical SMILES for N-[1'-[2-(4-nitrophenyl)ethyl]spiro[3H-1-benzofuran-2,3'-piperidine]-5-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2c(c1)CC1(CCCN(CCc3ccc([N+](=O)[O-])cc3)C1)O2.
What is the InChIKey of N-[1'-[2-(4-nitrophenyl)ethyl]spiro[3H-1-benzofuran-2,3'-piperidine]-5-yl]methanesulfonamide?
The InChIKey is RNYLEGRKEAYUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-30(27,28)22-18-5-8-20-17(13-18)14-21(29-20)10-2-11-23(15-21)12-9-16-3-6-19(7-4-16)24(25)26/h3-8,13,22H,2,9-12,14-15H2,1H3.
What are the key properties of N-[1'-[2-(4-nitrophenyl)ethyl]spiro[3H-1-benzofuran-2,3'-piperidine]-5-yl]methanesulfonamide?
N-[1'-[2-(4-nitrophenyl)ethyl]spiro[3H-1-benzofuran-2,3'-piperidine]-5-yl]methanesulfonamide has a molecular weight of 431.51 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1'-[2-(4-nitrophenyl)ethyl]spiro[3H-1-benzofuran-2,3'-piperidine]-5-yl]methanesulfonamide is sourced from PubChem (CID 19045434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).