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

C22H26N4O6S — CID 19045446

IUPACN-[1'-[2-(4-amino-3-nitrophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccc(N)c([N+](=O)[O-])c3)CC1)O2
InChIInChI=1S/C22H26N4O6S/c1-33(30,31)24-16-3-5-21-17(13-16)20(27)14-22(32-21)7-10-25(11-8-22)9-6-15-2-4-18(23)19(12-15)26(28)29/h2-5,12-13,24H,6-11,14,23H2,1H3
InChIKeyLTVQYKWUFALSSC-UHFFFAOYSA-N
MW474.54 g/mol
LogP2.59
Rot. Bonds6

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

N-[1'-[2-(4-amino-3-nitrophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide (PubChem CID 19045446) has the molecular formula C22H26N4O6S and a molecular weight of 474.54 g/mol. Its IUPAC name is N-[1'-[2-(4-amino-3-nitrophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1'-[2-(4-amino-3-nitrophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide
PubChem CID19045446
Molecular FormulaC22H26N4O6S
Molecular Weight474.54 g/mol
Exact Mass474.16
IUPAC NameN-[1'-[2-(4-amino-3-nitrophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccc(N)c([N+](=O)[O-])c3)CC1)O2
InChIInChI=1S/C22H26N4O6S/c1-33(30,31)24-16-3-5-21-17(13-16)20(27)14-22(32-21)7-10-25(11-8-22)9-6-15-2-4-18(23)19(12-15)26(28)29/h2-5,12-13,24H,6-11,14,23H2,1H3
InChIKeyLTVQYKWUFALSSC-UHFFFAOYSA-N
XLogP2.59
TPSA144.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-acetylphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide
CID 19045542
N-[1'-[2-(2,1,3-benzothiadiazol-5-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrochloride
CID 19045495
N-(1'-hexyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl)methanesulfonamide
CID 19045333
N-[4-hydroxyimino-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide
CID 86746769
N-[1'-[2-(4-nitrophenyl)ethyl]spiro[3H-1-benzofuran-2,3'-piperidine]-5-yl]methanesulfonamide
CID 19045434
N-[1'-[(4-nitrophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]acetamide;hydrochloride
CID 19045389
N-[1'-[2-(2,1,3-benzoxadiazol-5-yloxy)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide
CID 19045454
1-[2-(4-amino-3-nitrophenyl)ethyl]piperidin-4-one
CID 19045339
N-[1'-[2-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)ethylamino]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide
CID 19045558
N-[1'-[(2R)-6-amino-1,2,3,4-tetrahydronaphthalen-2-yl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;dihydrochloride
CID 67705289
oxalic acid;N-[4-[2-(4-oxospiro[3H-chromene-2,3'-piperidine]-1'-yl)ethyl]phenyl]methanesulfonamide
CID 19045416
3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide
CID 123271954

Frequently Asked Questions

What is the IUPAC name of N-[1'-[2-(4-amino-3-nitrophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide?
The IUPAC name of N-[1'-[2-(4-amino-3-nitrophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide (CID 19045446) is N-[1'-[2-(4-amino-3-nitrophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide.
What is the SMILES notation for N-[1'-[2-(4-amino-3-nitrophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide?
The canonical SMILES for N-[1'-[2-(4-amino-3-nitrophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccc(N)c([N+](=O)[O-])c3)CC1)O2.
What is the InChIKey of N-[1'-[2-(4-amino-3-nitrophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide?
The InChIKey is LTVQYKWUFALSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6S/c1-33(30,31)24-16-3-5-21-17(13-16)20(27)14-22(32-21)7-10-25(11-8-22)9-6-15-2-4-18(23)19(12-15)26(28)29/h2-5,12-13,24H,6-11,14,23H2,1H3.
What are the key properties of N-[1'-[2-(4-amino-3-nitrophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide?
N-[1'-[2-(4-amino-3-nitrophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide has a molecular weight of 474.54 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1'-[2-(4-amino-3-nitrophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide is sourced from PubChem (CID 19045446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).