5-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine

C14H22N2O3S — CID 64651446

IUPAC5-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine
SMILESCCCNC(C)CCCS(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H22N2O3S/c1-3-10-15-12(2)5-4-11-20(19)14-8-6-13(7-9-14)16(17)18/h6-9,12,15H,3-5,10-11H2,1-2H3
InChIKeyUJJMCOOBCGKIML-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.87
Rot. Bonds9

About 5-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine

5-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine (PubChem CID 64651446) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 5-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine.

Molecular Properties

Compound Name5-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine
PubChem CID64651446
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name5-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine
SMILESCCCNC(C)CCCS(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H22N2O3S/c1-3-10-15-12(2)5-4-11-20(19)14-8-6-13(7-9-14)16(17)18/h6-9,12,15H,3-5,10-11H2,1-2H3
InChIKeyUJJMCOOBCGKIML-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'}

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Related Compounds

6-(4-nitrophenyl)sulfinyl-N-propylhexan-2-amine
CID 64652461
1-[(R)-butylsulfinyl]-4-nitrobenzene
CID 124629789
1-butylsulfinyl-4-nitrobenzene
CID 12617400
5-(2-nitrophenyl)sulfinyl-N-propylpentan-2-amine
CID 64650795
4-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine
CID 64704213
5-(4-nitrophenyl)sulfanyl-N-propylpentan-2-amine
CID 64611747
3,3-dimethyl-1-(4-nitrophenyl)sulfinyl-N-propylbutan-2-amine
CID 64651859
5-(3-chlorophenyl)sulfinyl-N-propylpentan-2-amine
CID 64657988
4-(4-tert-butylphenyl)sulfinyl-N-propylbutan-2-amine
CID 64651165
6-(4-chlorophenyl)sulfinyl-N-propylhexan-3-amine
CID 106807888
4-(4-nitrophenyl)sulfonyl-N-propylpentan-2-amine
CID 64703983
3-(4-nitrophenyl)-N-propylbutan-2-amine
CID 63200093

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine?
The IUPAC name of 5-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine (CID 64651446) is 5-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine.
What is the SMILES notation for 5-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine?
The canonical SMILES for 5-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine is CCCNC(C)CCCS(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine?
The InChIKey is UJJMCOOBCGKIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-3-10-15-12(2)5-4-11-20(19)14-8-6-13(7-9-14)16(17)18/h6-9,12,15H,3-5,10-11H2,1-2H3.
What are the key properties of 5-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine?
5-(4-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-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine is sourced from PubChem (CID 64651446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).