5-(2-nitrophenyl)sulfinyl-N-propylpentan-2-amine

C14H22N2O3S — CID 64650795

IUPAC5-(2-nitrophenyl)sulfinyl-N-propylpentan-2-amine
SMILESCCCNC(C)CCCS(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O3S/c1-3-10-15-12(2)7-6-11-20(19)14-9-5-4-8-13(14)16(17)18/h4-5,8-9,12,15H,3,6-7,10-11H2,1-2H3
InChIKeyOGHBDGXCAUNWHO-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.87
Rot. Bonds9

About 5-(2-nitrophenyl)sulfinyl-N-propylpentan-2-amine

5-(2-nitrophenyl)sulfinyl-N-propylpentan-2-amine (PubChem CID 64650795) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 5-(2-nitrophenyl)sulfinyl-N-propylpentan-2-amine.

Molecular Properties

Compound Name5-(2-nitrophenyl)sulfinyl-N-propylpentan-2-amine
PubChem CID64650795
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name5-(2-nitrophenyl)sulfinyl-N-propylpentan-2-amine
SMILESCCCNC(C)CCCS(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O3S/c1-3-10-15-12(2)7-6-11-20(19)14-9-5-4-8-13(14)16(17)18/h4-5,8-9,12,15H,3,6-7,10-11H2,1-2H3
InChIKeyOGHBDGXCAUNWHO-UHFFFAOYSA-N
XLogP2.87
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.87
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'}

Analyze 5-(2-nitrophenyl)sulfinyl-N-propylpentan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine
CID 64651446
1-(2-nitrophenyl)sulfinyl-N-propylpentan-2-amine
CID 64653540
N-methyl-6-(2-nitrophenyl)sulfinylhexan-3-amine
CID 106807985
6-(2-nitrophenyl)sulfinylhexan-3-amine
CID 106807986
4-(2-nitrophenyl)sulfinyl-3-(propylamino)butan-1-ol
CID 64897816
6-(4-nitrophenyl)sulfinyl-N-propylhexan-2-amine
CID 64652461
4-(2-nitrophenyl)sulfinylbutanoic acid
CID 61303159
1-(2-nitrophenyl)sulfanyl-N-propylpropan-2-amine
CID 64610735
N-ethyl-1-(2-nitrophenyl)sulfinylbutan-2-amine
CID 64653135
5-(3-chlorophenyl)sulfinyl-N-propylpentan-2-amine
CID 64657988
1-[(R)-chloromethylsulfinyl]-2-nitrobenzene
CID 139084527
2,4-dinitro-1-pentylsulfinylbenzene
CID 154197608

Frequently Asked Questions

What is the IUPAC name of 5-(2-nitrophenyl)sulfinyl-N-propylpentan-2-amine?
The IUPAC name of 5-(2-nitrophenyl)sulfinyl-N-propylpentan-2-amine (CID 64650795) is 5-(2-nitrophenyl)sulfinyl-N-propylpentan-2-amine.
What is the SMILES notation for 5-(2-nitrophenyl)sulfinyl-N-propylpentan-2-amine?
The canonical SMILES for 5-(2-nitrophenyl)sulfinyl-N-propylpentan-2-amine is CCCNC(C)CCCS(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 5-(2-nitrophenyl)sulfinyl-N-propylpentan-2-amine?
The InChIKey is OGHBDGXCAUNWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-3-10-15-12(2)7-6-11-20(19)14-9-5-4-8-13(14)16(17)18/h4-5,8-9,12,15H,3,6-7,10-11H2,1-2H3.
What are the key properties of 5-(2-nitrophenyl)sulfinyl-N-propylpentan-2-amine?
5-(2-nitrophenyl)sulfinyl-N-propylpentan-2-amine has a molecular weight of 298.41 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-nitrophenyl)sulfinyl-N-propylpentan-2-amine is sourced from PubChem (CID 64650795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).