4-(4-nitrophenyl)sulfonyl-N-propylpentan-2-amine

C14H22N2O4S — CID 64703983

IUPAC4-(4-nitrophenyl)sulfonyl-N-propylpentan-2-amine
SMILESCCCNC(C)CC(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H22N2O4S/c1-4-9-15-11(2)10-12(3)21(19,20)14-7-5-13(6-8-14)16(17)18/h5-8,11-12,15H,4,9-10H2,1-3H3
InChIKeyPRBOYDRYWQFVMH-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.54
Rot. Bonds8

About 4-(4-nitrophenyl)sulfonyl-N-propylpentan-2-amine

4-(4-nitrophenyl)sulfonyl-N-propylpentan-2-amine (PubChem CID 64703983) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 4-(4-nitrophenyl)sulfonyl-N-propylpentan-2-amine.

Molecular Properties

Compound Name4-(4-nitrophenyl)sulfonyl-N-propylpentan-2-amine
PubChem CID64703983
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name4-(4-nitrophenyl)sulfonyl-N-propylpentan-2-amine
SMILESCCCNC(C)CC(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H22N2O4S/c1-4-9-15-11(2)10-12(3)21(19,20)14-7-5-13(6-8-14)16(17)18/h5-8,11-12,15H,4,9-10H2,1-3H3
InChIKeyPRBOYDRYWQFVMH-UHFFFAOYSA-N
XLogP2.54
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.54
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'}

Analyze 4-(4-nitrophenyl)sulfonyl-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

4-(benzenesulfonyl)-N-propylpentan-2-amine
CID 64704973
4-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine
CID 64704213
N-ethyl-4-(4-methylphenyl)sulfonylpentan-2-amine
CID 64703972
1-nitro-4-propan-2-ylsulfonylbenzene
CID 4228077
3-(4-nitrophenyl)-N-propylbutan-2-amine
CID 63200093
N-ethyl-2-(4-nitrophenyl)sulfonylpentan-3-amine
CID 64645910
1-(2-fluoro-4-nitrophenyl)-N-propylpropan-2-amine
CID 63200211
5-(4-nitrophenyl)sulfanyl-N-propylpentan-2-amine
CID 64611747
5-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine
CID 64651446
6-(4-nitrophenyl)sulfinyl-N-propylhexan-2-amine
CID 64652461
(2R)-2-[(4-nitrophenyl)sulfonylamino]-N-propylpropanamide
CID 8800730
4-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-2-amine
CID 54915420

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)sulfonyl-N-propylpentan-2-amine?
The IUPAC name of 4-(4-nitrophenyl)sulfonyl-N-propylpentan-2-amine (CID 64703983) is 4-(4-nitrophenyl)sulfonyl-N-propylpentan-2-amine.
What is the SMILES notation for 4-(4-nitrophenyl)sulfonyl-N-propylpentan-2-amine?
The canonical SMILES for 4-(4-nitrophenyl)sulfonyl-N-propylpentan-2-amine is CCCNC(C)CC(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-nitrophenyl)sulfonyl-N-propylpentan-2-amine?
The InChIKey is PRBOYDRYWQFVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-4-9-15-11(2)10-12(3)21(19,20)14-7-5-13(6-8-14)16(17)18/h5-8,11-12,15H,4,9-10H2,1-3H3.
What are the key properties of 4-(4-nitrophenyl)sulfonyl-N-propylpentan-2-amine?
4-(4-nitrophenyl)sulfonyl-N-propylpentan-2-amine has a molecular weight of 314.41 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)sulfonyl-N-propylpentan-2-amine is sourced from PubChem (CID 64703983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).