N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-6-oxaspiro[4.5]decan-9-amine

C19H27N3O5S — CID 133377672

IUPACN-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-6-oxaspiro[4.5]decan-9-amine
SMILESO=[N+]([O-])c1ccc(NC2CCOC3(CCCC3)C2)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H27N3O5S/c23-22(24)16-5-6-17(18(13-16)28(25,26)21-10-3-4-11-21)20-15-7-12-27-19(14-15)8-1-2-9-19/h5-6,13,15,20H,1-4,7-12,14H2
InChIKeyBLRUWJUMHXSZDD-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.28
Rot. Bonds5

About N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-6-oxaspiro[4.5]decan-9-amine

N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-6-oxaspiro[4.5]decan-9-amine (PubChem CID 133377672) has the molecular formula C19H27N3O5S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-6-oxaspiro[4.5]decan-9-amine.

Molecular Properties

Compound NameN-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-6-oxaspiro[4.5]decan-9-amine
PubChem CID133377672
Molecular FormulaC19H27N3O5S
Molecular Weight409.51 g/mol
Exact Mass409.17
IUPAC NameN-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-6-oxaspiro[4.5]decan-9-amine
SMILESO=[N+]([O-])c1ccc(NC2CCOC3(CCCC3)C2)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H27N3O5S/c23-22(24)16-5-6-17(18(13-16)28(25,26)21-10-3-4-11-21)20-15-7-12-27-19(14-15)8-1-2-9-19/h5-6,13,15,20H,1-4,7-12,14H2
InChIKeyBLRUWJUMHXSZDD-UHFFFAOYSA-N
XLogP3.28
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.28
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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Related Compounds

N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)cycloheptanamine
CID 18074906
N-(2,4-dinitrophenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 133378052
2,2,6,6-tetramethyl-N-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidin-4-amine
CID 18144600
N-(4-nitrophenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 133377935
N-(4-methylcyclohexyl)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 46797878
N-(3-ethylsulfinylcyclohexyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 133338058
N-(5-bromo-2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377759
N-(2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377777
N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18074536
3-chloro-5-nitro-N-(6-oxaspiro[4.5]decan-9-yl)pyridin-2-amine
CID 133377795
3-chloro-5-nitro-N-(1-oxaspiro[5.5]undecan-4-yl)pyridin-2-amine
CID 133378045
N-(3-fluoro-2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377810

Frequently Asked Questions

What is the IUPAC name of N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-6-oxaspiro[4.5]decan-9-amine?
The IUPAC name of N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-6-oxaspiro[4.5]decan-9-amine (CID 133377672) is N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-6-oxaspiro[4.5]decan-9-amine.
What is the SMILES notation for N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-6-oxaspiro[4.5]decan-9-amine?
The canonical SMILES for N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-6-oxaspiro[4.5]decan-9-amine is O=[N+]([O-])c1ccc(NC2CCOC3(CCCC3)C2)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-6-oxaspiro[4.5]decan-9-amine?
The InChIKey is BLRUWJUMHXSZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5S/c23-22(24)16-5-6-17(18(13-16)28(25,26)21-10-3-4-11-21)20-15-7-12-27-19(14-15)8-1-2-9-19/h5-6,13,15,20H,1-4,7-12,14H2.
What are the key properties of N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-6-oxaspiro[4.5]decan-9-amine?
N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-6-oxaspiro[4.5]decan-9-amine has a molecular weight of 409.51 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-6-oxaspiro[4.5]decan-9-amine is sourced from PubChem (CID 133377672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).