9-[[2-(2-methylpropoxy)phenyl]methyl]-3-(3-nitrophenyl)sulfonyl-3,9-diazaspiro[5.5]undecane

C26H35N3O5S — CID 69427530

IUPAC9-[[2-(2-methylpropoxy)phenyl]methyl]-3-(3-nitrophenyl)sulfonyl-3,9-diazaspiro[5.5]undecane
SMILESCC(C)COc1ccccc1CN1CCC2(CC1)CCN(S(=O)(=O)c1cccc([N+](=O)[O-])c1)CC2
InChIInChI=1S/C26H35N3O5S/c1-21(2)20-34-25-9-4-3-6-22(25)19-27-14-10-26(11-15-27)12-16-28(17-13-26)35(32,33)24-8-5-7-23(18-24)29(30)31/h3-9,18,21H,10-17,19-20H2,1-2H3
InChIKeySXCXBHLEHGWMJO-UHFFFAOYSA-N
MW501.65 g/mol
LogP4.70
Rot. Bonds8

About 9-[[2-(2-methylpropoxy)phenyl]methyl]-3-(3-nitrophenyl)sulfonyl-3,9-diazaspiro[5.5]undecane

9-[[2-(2-methylpropoxy)phenyl]methyl]-3-(3-nitrophenyl)sulfonyl-3,9-diazaspiro[5.5]undecane (PubChem CID 69427530) has the molecular formula C26H35N3O5S and a molecular weight of 501.65 g/mol. Its IUPAC name is 9-[[2-(2-methylpropoxy)phenyl]methyl]-3-(3-nitrophenyl)sulfonyl-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[[2-(2-methylpropoxy)phenyl]methyl]-3-(3-nitrophenyl)sulfonyl-3,9-diazaspiro[5.5]undecane
PubChem CID69427530
Molecular FormulaC26H35N3O5S
Molecular Weight501.65 g/mol
Exact Mass501.23
IUPAC Name9-[[2-(2-methylpropoxy)phenyl]methyl]-3-(3-nitrophenyl)sulfonyl-3,9-diazaspiro[5.5]undecane
SMILESCC(C)COc1ccccc1CN1CCC2(CC1)CCN(S(=O)(=O)c1cccc([N+](=O)[O-])c1)CC2
InChIInChI=1S/C26H35N3O5S/c1-21(2)20-34-25-9-4-3-6-22(25)19-27-14-10-26(11-15-27)12-16-28(17-13-26)35(32,33)24-8-5-7-23(18-24)29(30)31/h3-9,18,21H,10-17,19-20H2,1-2H3
InChIKeySXCXBHLEHGWMJO-UHFFFAOYSA-N
XLogP4.70
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 54.70
H-Bond Donors ≤ 50
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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Related Compounds

3-(benzenesulfonyl)-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane
CID 69426398
4-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]benzoic acid
CID 69427589
2,4-dimethyl-5-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]-1,3-thiazole
CID 69437672
3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane
CID 69439048
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
1-[(5-chloro-2-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine
CID 31316820
4-methyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carbonitrile
CID 104626572
N-tert-butyl-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxamide
CID 69430181
1-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-nitrophenyl)ethanone;2,2,2-trifluoroacetic acid
CID 69440805
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine
CID 19684836
(4-chlorophenyl)-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 69427957

Frequently Asked Questions

What is the IUPAC name of 9-[[2-(2-methylpropoxy)phenyl]methyl]-3-(3-nitrophenyl)sulfonyl-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-[[2-(2-methylpropoxy)phenyl]methyl]-3-(3-nitrophenyl)sulfonyl-3,9-diazaspiro[5.5]undecane (CID 69427530) is 9-[[2-(2-methylpropoxy)phenyl]methyl]-3-(3-nitrophenyl)sulfonyl-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-[[2-(2-methylpropoxy)phenyl]methyl]-3-(3-nitrophenyl)sulfonyl-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-[[2-(2-methylpropoxy)phenyl]methyl]-3-(3-nitrophenyl)sulfonyl-3,9-diazaspiro[5.5]undecane is CC(C)COc1ccccc1CN1CCC2(CC1)CCN(S(=O)(=O)c1cccc([N+](=O)[O-])c1)CC2.
What is the InChIKey of 9-[[2-(2-methylpropoxy)phenyl]methyl]-3-(3-nitrophenyl)sulfonyl-3,9-diazaspiro[5.5]undecane?
The InChIKey is SXCXBHLEHGWMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5S/c1-21(2)20-34-25-9-4-3-6-22(25)19-27-14-10-26(11-15-27)12-16-28(17-13-26)35(32,33)24-8-5-7-23(18-24)29(30)31/h3-9,18,21H,10-17,19-20H2,1-2H3.
What are the key properties of 9-[[2-(2-methylpropoxy)phenyl]methyl]-3-(3-nitrophenyl)sulfonyl-3,9-diazaspiro[5.5]undecane?
9-[[2-(2-methylpropoxy)phenyl]methyl]-3-(3-nitrophenyl)sulfonyl-3,9-diazaspiro[5.5]undecane has a molecular weight of 501.65 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[2-(2-methylpropoxy)phenyl]methyl]-3-(3-nitrophenyl)sulfonyl-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 69427530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).