1-cyclopropyl-N-[(4-nitrophenyl)sulfonimidoyl]methanamine

C10H13N3O3S — CID 168886753

IUPAC1-cyclopropyl-N-[(4-nitrophenyl)sulfonimidoyl]methanamine
SMILES[H]N=S(=O)(NCC1CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13N3O3S/c11-17(16,12-7-8-1-2-8)10-5-3-9(4-6-10)13(14)15/h3-6,8H,1-2,7H2,(H2,11,12,16)
InChIKeyNZTBHLAFLQIHCC-UHFFFAOYSA-N
MW255.30 g/mol
LogP1.92
Rot. Bonds5

About 1-cyclopropyl-N-[(4-nitrophenyl)sulfonimidoyl]methanamine

1-cyclopropyl-N-[(4-nitrophenyl)sulfonimidoyl]methanamine (PubChem CID 168886753) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is 1-cyclopropyl-N-[(4-nitrophenyl)sulfonimidoyl]methanamine.

Molecular Properties

Compound Name1-cyclopropyl-N-[(4-nitrophenyl)sulfonimidoyl]methanamine
PubChem CID168886753
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Name1-cyclopropyl-N-[(4-nitrophenyl)sulfonimidoyl]methanamine
SMILES[H]N=S(=O)(NCC1CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13N3O3S/c11-17(16,12-7-8-1-2-8)10-5-3-9(4-6-10)13(14)15/h3-6,8H,1-2,7H2,(H2,11,12,16)
InChIKeyNZTBHLAFLQIHCC-UHFFFAOYSA-N
XLogP1.92
TPSA96.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 51.92
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[(4-nitrophenyl)sulfonimidoyl]methanamine?
The IUPAC name of 1-cyclopropyl-N-[(4-nitrophenyl)sulfonimidoyl]methanamine (CID 168886753) is 1-cyclopropyl-N-[(4-nitrophenyl)sulfonimidoyl]methanamine.
What is the SMILES notation for 1-cyclopropyl-N-[(4-nitrophenyl)sulfonimidoyl]methanamine?
The canonical SMILES for 1-cyclopropyl-N-[(4-nitrophenyl)sulfonimidoyl]methanamine is [H]N=S(=O)(NCC1CC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-cyclopropyl-N-[(4-nitrophenyl)sulfonimidoyl]methanamine?
The InChIKey is NZTBHLAFLQIHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S/c11-17(16,12-7-8-1-2-8)10-5-3-9(4-6-10)13(14)15/h3-6,8H,1-2,7H2,(H2,11,12,16).
What are the key properties of 1-cyclopropyl-N-[(4-nitrophenyl)sulfonimidoyl]methanamine?
1-cyclopropyl-N-[(4-nitrophenyl)sulfonimidoyl]methanamine has a molecular weight of 255.30 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[(4-nitrophenyl)sulfonimidoyl]methanamine is sourced from PubChem (CID 168886753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).