N-[1'-[2-(4-nitrophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide

C22H25N3O6S — CID 10321964

IUPACN-[1'-[2-(4-nitrophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccc([N+](=O)[O-])cc3)CC1)O2
InChIInChI=1S/C22H25N3O6S/c1-32(29,30)23-17-4-7-21-19(14-17)20(26)15-22(31-21)9-12-24(13-10-22)11-8-16-2-5-18(6-3-16)25(27)28/h2-7,14,23H,8-13,15H2,1H3
InChIKeyPRADOTPMMMGALO-UHFFFAOYSA-N
MW459.52 g/mol
LogP3.01
Rot. Bonds6

About N-[1'-[2-(4-nitrophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide

N-[1'-[2-(4-nitrophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide (PubChem CID 10321964) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is N-[1'-[2-(4-nitrophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1'-[2-(4-nitrophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide
PubChem CID10321964
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC NameN-[1'-[2-(4-nitrophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccc([N+](=O)[O-])cc3)CC1)O2
InChIInChI=1S/C22H25N3O6S/c1-32(29,30)23-17-4-7-21-19(14-17)20(26)15-22(31-21)9-12-24(13-10-22)11-8-16-2-5-18(6-3-16)25(27)28/h2-7,14,23H,8-13,15H2,1H3
InChIKeyPRADOTPMMMGALO-UHFFFAOYSA-N
XLogP3.01
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 53.01
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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Related Compounds

N-[1'-[2-(4-cyanophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrochloride
CID 21465472
N-[1'-[2-(2-methoxyphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-7-yl]methanesulfonamide
CID 44331169
L 702958
CID 195821
N-[1'-(2-naphthalen-1-ylethyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-1-phenylmethanesulfonamide
CID 44331136
N-[4-[2-[6-(methanesulfonamido)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]methanesulfonamide;hydrochloride
CID 49860830
N-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrochloride
CID 49860832
N-[1'-[2-(4-nitrophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrochloride
CID 49860834
1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260553
1'-(2-Methyl-3-nitrobenzoyl)spiro[chroman-2,4'-piperidin]-4-one
CID 7260554
1'-(3-Nitrobenzoyl)spiro[chroman-2,4'-piperidin]-4-one
CID 7260552
1'-(4-Methyl-3-nitrobenzoyl)spiro[chroman-2,4'-piperidin]-4-one
CID 7260556
1'-(2-(4-Nitrophenyl)acetyl)spiro[chromane-2,4'-piperidin]-4-one
CID 7260617

Frequently Asked Questions

What is the IUPAC name of N-[1'-[2-(4-nitrophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide?
The IUPAC name of N-[1'-[2-(4-nitrophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide (CID 10321964) is N-[1'-[2-(4-nitrophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide.
What is the SMILES notation for N-[1'-[2-(4-nitrophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide?
The canonical SMILES for N-[1'-[2-(4-nitrophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccc([N+](=O)[O-])cc3)CC1)O2.
What is the InChIKey of N-[1'-[2-(4-nitrophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide?
The InChIKey is PRADOTPMMMGALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-32(29,30)23-17-4-7-21-19(14-17)20(26)15-22(31-21)9-12-24(13-10-22)11-8-16-2-5-18(6-3-16)25(27)28/h2-7,14,23H,8-13,15H2,1H3.
What are the key properties of N-[1'-[2-(4-nitrophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide?
N-[1'-[2-(4-nitrophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide has a molecular weight of 459.52 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1'-[2-(4-nitrophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide is sourced from PubChem (CID 10321964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).