N-(2-nitrophenyl)-1-propylsulfonylpiperidin-4-amine

C14H21N3O4S — CID 60503125

IUPACN-(2-nitrophenyl)-1-propylsulfonylpiperidin-4-amine
SMILESCCCS(=O)(=O)N1CCC(Nc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H21N3O4S/c1-2-11-22(20,21)16-9-7-12(8-10-16)15-13-5-3-4-6-14(13)17(18)19/h3-6,12,15H,2,7-11H2,1H3
InChIKeyFYVXMXDLEXNMOB-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.21
Rot. Bonds6

About N-(2-nitrophenyl)-1-propylsulfonylpiperidin-4-amine

N-(2-nitrophenyl)-1-propylsulfonylpiperidin-4-amine (PubChem CID 60503125) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is N-(2-nitrophenyl)-1-propylsulfonylpiperidin-4-amine.

Molecular Properties

Compound NameN-(2-nitrophenyl)-1-propylsulfonylpiperidin-4-amine
PubChem CID60503125
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC NameN-(2-nitrophenyl)-1-propylsulfonylpiperidin-4-amine
SMILESCCCS(=O)(=O)N1CCC(Nc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H21N3O4S/c1-2-11-22(20,21)16-9-7-12(8-10-16)15-13-5-3-4-6-14(13)17(18)19/h3-6,12,15H,2,7-11H2,1H3
InChIKeyFYVXMXDLEXNMOB-UHFFFAOYSA-N
XLogP2.21
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.21
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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Frequently Asked Questions

What is the IUPAC name of N-(2-nitrophenyl)-1-propylsulfonylpiperidin-4-amine?
The IUPAC name of N-(2-nitrophenyl)-1-propylsulfonylpiperidin-4-amine (CID 60503125) is N-(2-nitrophenyl)-1-propylsulfonylpiperidin-4-amine.
What is the SMILES notation for N-(2-nitrophenyl)-1-propylsulfonylpiperidin-4-amine?
The canonical SMILES for N-(2-nitrophenyl)-1-propylsulfonylpiperidin-4-amine is CCCS(=O)(=O)N1CCC(Nc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-(2-nitrophenyl)-1-propylsulfonylpiperidin-4-amine?
The InChIKey is FYVXMXDLEXNMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-2-11-22(20,21)16-9-7-12(8-10-16)15-13-5-3-4-6-14(13)17(18)19/h3-6,12,15H,2,7-11H2,1H3.
What are the key properties of N-(2-nitrophenyl)-1-propylsulfonylpiperidin-4-amine?
N-(2-nitrophenyl)-1-propylsulfonylpiperidin-4-amine has a molecular weight of 327.41 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-nitrophenyl)-1-propylsulfonylpiperidin-4-amine is sourced from PubChem (CID 60503125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).