3-(4-nitrophenyl)sulfinyl-N-propylcyclopentan-1-amine

C14H20N2O3S — CID 64722049

IUPAC3-(4-nitrophenyl)sulfinyl-N-propylcyclopentan-1-amine
SMILESCCCNC1CCC(S(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H20N2O3S/c1-2-9-15-11-3-6-14(10-11)20(19)13-7-4-12(5-8-13)16(17)18/h4-5,7-8,11,14-15H,2-3,6,9-10H2,1H3
InChIKeySLIZTSMAPYWUDU-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.62
Rot. Bonds6

About 3-(4-nitrophenyl)sulfinyl-N-propylcyclopentan-1-amine

3-(4-nitrophenyl)sulfinyl-N-propylcyclopentan-1-amine (PubChem CID 64722049) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-(4-nitrophenyl)sulfinyl-N-propylcyclopentan-1-amine.

Molecular Properties

Compound Name3-(4-nitrophenyl)sulfinyl-N-propylcyclopentan-1-amine
PubChem CID64722049
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name3-(4-nitrophenyl)sulfinyl-N-propylcyclopentan-1-amine
SMILESCCCNC1CCC(S(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H20N2O3S/c1-2-9-15-11-3-6-14(10-11)20(19)13-7-4-12(5-8-13)16(17)18/h4-5,7-8,11,14-15H,2-3,6,9-10H2,1H3
InChIKeySLIZTSMAPYWUDU-UHFFFAOYSA-N
XLogP2.62
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-3-(4-nitrophenyl)sulfinylcyclohexan-1-amine
CID 64717373
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylcyclopentan-1-amine
CID 115479129
3-(3-chloro-4-fluorophenyl)sulfinyl-N-propylcyclopentan-1-amine
CID 115477274
3-(3-chlorophenyl)sulfinyl-N-propylcyclopentan-1-amine
CID 64723455
8-(4-nitrophenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62739121
N-propyl-3-propylsulfinylcyclopentan-1-amine
CID 64722656
2,2-dimethyl-3-(4-nitrophenyl)-N-propylcyclobutan-1-amine
CID 81416896
N-ethyl-3-naphthalen-2-ylsulfinylcyclopentan-1-amine
CID 64722658
4-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine
CID 64704213
3-(4-chlorophenyl)sulfinyl-N-ethylcyclohexan-1-amine
CID 64716942
3-(2,5-dimethylphenyl)sulfinyl-N-propylcyclohexan-1-amine
CID 64716954
2-[2-(4-nitrophenyl)sulfanylethyl]-N-propylcyclopentan-1-amine
CID 79576656

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)sulfinyl-N-propylcyclopentan-1-amine?
The IUPAC name of 3-(4-nitrophenyl)sulfinyl-N-propylcyclopentan-1-amine (CID 64722049) is 3-(4-nitrophenyl)sulfinyl-N-propylcyclopentan-1-amine.
What is the SMILES notation for 3-(4-nitrophenyl)sulfinyl-N-propylcyclopentan-1-amine?
The canonical SMILES for 3-(4-nitrophenyl)sulfinyl-N-propylcyclopentan-1-amine is CCCNC1CCC(S(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 3-(4-nitrophenyl)sulfinyl-N-propylcyclopentan-1-amine?
The InChIKey is SLIZTSMAPYWUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-2-9-15-11-3-6-14(10-11)20(19)13-7-4-12(5-8-13)16(17)18/h4-5,7-8,11,14-15H,2-3,6,9-10H2,1H3.
What are the key properties of 3-(4-nitrophenyl)sulfinyl-N-propylcyclopentan-1-amine?
3-(4-nitrophenyl)sulfinyl-N-propylcyclopentan-1-amine has a molecular weight of 296.39 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)sulfinyl-N-propylcyclopentan-1-amine is sourced from PubChem (CID 64722049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).