N-[4-hydroxyimino-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide

C22H27N3O4S — CID 86746769

IUPACN-[4-hydroxyimino-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)C(=NO)CC1(CCN(CCc3ccccc3)CC1)O2
InChIInChI=1S/C22H27N3O4S/c1-30(27,28)24-18-7-8-21-19(15-18)20(23-26)16-22(29-21)10-13-25(14-11-22)12-9-17-5-3-2-4-6-17/h2-8,15,24,26H,9-14,16H2,1H3
InChIKeyHCCSEOWDKAJNRF-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.10
Rot. Bonds5

About N-[4-hydroxyimino-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide

N-[4-hydroxyimino-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide (PubChem CID 86746769) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-[4-hydroxyimino-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-hydroxyimino-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide
PubChem CID86746769
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN-[4-hydroxyimino-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)C(=NO)CC1(CCN(CCc3ccccc3)CC1)O2
InChIInChI=1S/C22H27N3O4S/c1-30(27,28)24-18-7-8-21-19(15-18)20(23-26)16-22(29-21)10-13-25(14-11-22)12-9-17-5-3-2-4-6-17/h2-8,15,24,26H,9-14,16H2,1H3
InChIKeyHCCSEOWDKAJNRF-UHFFFAOYSA-N
XLogP3.10
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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-hydroxyimino-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide?
The IUPAC name of N-[4-hydroxyimino-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide (CID 86746769) is N-[4-hydroxyimino-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide.
What is the SMILES notation for N-[4-hydroxyimino-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide?
The canonical SMILES for N-[4-hydroxyimino-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2c(c1)C(=NO)CC1(CCN(CCc3ccccc3)CC1)O2.
What is the InChIKey of N-[4-hydroxyimino-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide?
The InChIKey is HCCSEOWDKAJNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-30(27,28)24-18-7-8-21-19(15-18)20(23-26)16-22(29-21)10-13-25(14-11-22)12-9-17-5-3-2-4-6-17/h2-8,15,24,26H,9-14,16H2,1H3.
What are the key properties of N-[4-hydroxyimino-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide?
N-[4-hydroxyimino-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide has a molecular weight of 429.54 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxyimino-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide is sourced from PubChem (CID 86746769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).