7-amino-2-(4-nitrophenyl)sulfanylheptanamide

C13H19N3O3S — CID 91405440

IUPAC7-amino-2-(4-nitrophenyl)sulfanylheptanamide
SMILESNCCCCCC(Sc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIInChI=1S/C13H19N3O3S/c14-9-3-1-2-4-12(13(15)17)20-11-7-5-10(6-8-11)16(18)19/h5-8,12H,1-4,9,14H2,(H2,15,17)
InChIKeyQWLHKSZXCOKRLA-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.06
Rot. Bonds9

About 7-amino-2-(4-nitrophenyl)sulfanylheptanamide

7-amino-2-(4-nitrophenyl)sulfanylheptanamide (PubChem CID 91405440) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 7-amino-2-(4-nitrophenyl)sulfanylheptanamide.

Molecular Properties

Compound Name7-amino-2-(4-nitrophenyl)sulfanylheptanamide
PubChem CID91405440
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name7-amino-2-(4-nitrophenyl)sulfanylheptanamide
SMILESNCCCCCC(Sc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIInChI=1S/C13H19N3O3S/c14-9-3-1-2-4-12(13(15)17)20-11-7-5-10(6-8-11)16(18)19/h5-8,12H,1-4,9,14H2,(H2,15,17)
InChIKeyQWLHKSZXCOKRLA-UHFFFAOYSA-N
XLogP2.06
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 7-amino-2-(4-nitrophenyl)sulfanylheptanamide?
The IUPAC name of 7-amino-2-(4-nitrophenyl)sulfanylheptanamide (CID 91405440) is 7-amino-2-(4-nitrophenyl)sulfanylheptanamide.
What is the SMILES notation for 7-amino-2-(4-nitrophenyl)sulfanylheptanamide?
The canonical SMILES for 7-amino-2-(4-nitrophenyl)sulfanylheptanamide is NCCCCCC(Sc1ccc([N+](=O)[O-])cc1)C(N)=O.
What is the InChIKey of 7-amino-2-(4-nitrophenyl)sulfanylheptanamide?
The InChIKey is QWLHKSZXCOKRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c14-9-3-1-2-4-12(13(15)17)20-11-7-5-10(6-8-11)16(18)19/h5-8,12H,1-4,9,14H2,(H2,15,17).
What are the key properties of 7-amino-2-(4-nitrophenyl)sulfanylheptanamide?
7-amino-2-(4-nitrophenyl)sulfanylheptanamide has a molecular weight of 297.38 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-(4-nitrophenyl)sulfanylheptanamide is sourced from PubChem (CID 91405440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).