N-ethyl-2-(4-nitrophenyl)sulfonylpentan-3-amine

C13H20N2O4S — CID 64645910

IUPACN-ethyl-2-(4-nitrophenyl)sulfonylpentan-3-amine
SMILESCCNC(CC)C(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O4S/c1-4-13(14-5-2)10(3)20(18,19)12-8-6-11(7-9-12)15(16)17/h6-10,13-14H,4-5H2,1-3H3
InChIKeyCTVDKJYMBMDRQL-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.15
Rot. Bonds7

About N-ethyl-2-(4-nitrophenyl)sulfonylpentan-3-amine

N-ethyl-2-(4-nitrophenyl)sulfonylpentan-3-amine (PubChem CID 64645910) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-ethyl-2-(4-nitrophenyl)sulfonylpentan-3-amine.

Molecular Properties

Compound NameN-ethyl-2-(4-nitrophenyl)sulfonylpentan-3-amine
PubChem CID64645910
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC NameN-ethyl-2-(4-nitrophenyl)sulfonylpentan-3-amine
SMILESCCNC(CC)C(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O4S/c1-4-13(14-5-2)10(3)20(18,19)12-8-6-11(7-9-12)15(16)17/h6-10,13-14H,4-5H2,1-3H3
InChIKeyCTVDKJYMBMDRQL-UHFFFAOYSA-N
XLogP2.15
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-1-(4-nitrophenyl)sulfonylbutan-2-amine
CID 64646106
1-nitro-4-propan-2-ylsulfonylbenzene
CID 4228077
2-(4-fluorophenyl)sulfonyl-N-propylpentan-3-amine
CID 64640406
4-(4-nitrophenyl)sulfonyl-N-propylpentan-2-amine
CID 64703983
4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 885109
N-methyl-2-(4-methylphenyl)sulfonylpentan-3-amine
CID 64638612
N-(2-methylpentan-3-yl)-4-nitroaniline
CID 43785816
(2S)-2-(4-nitrophenyl)sulfonylpropanoate
CID 2463157
(1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane
CID 159352873
2-(2,4-dimethylphenyl)sulfonyl-N-ethylpentan-3-amine
CID 64639433
trimethyl-(4-nitrophenyl)sulfonylphosphanium
CID 155358476
4-nitro-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]benzenesulfonamide
CID 125136076

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(4-nitrophenyl)sulfonylpentan-3-amine?
The IUPAC name of N-ethyl-2-(4-nitrophenyl)sulfonylpentan-3-amine (CID 64645910) is N-ethyl-2-(4-nitrophenyl)sulfonylpentan-3-amine.
What is the SMILES notation for N-ethyl-2-(4-nitrophenyl)sulfonylpentan-3-amine?
The canonical SMILES for N-ethyl-2-(4-nitrophenyl)sulfonylpentan-3-amine is CCNC(CC)C(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-ethyl-2-(4-nitrophenyl)sulfonylpentan-3-amine?
The InChIKey is CTVDKJYMBMDRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-4-13(14-5-2)10(3)20(18,19)12-8-6-11(7-9-12)15(16)17/h6-10,13-14H,4-5H2,1-3H3.
What are the key properties of N-ethyl-2-(4-nitrophenyl)sulfonylpentan-3-amine?
N-ethyl-2-(4-nitrophenyl)sulfonylpentan-3-amine has a molecular weight of 300.38 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(4-nitrophenyl)sulfonylpentan-3-amine is sourced from PubChem (CID 64645910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).