N-ethyl-2-(4-nitrophenyl)sulfonylcyclohexan-1-amine

C14H20N2O4S — CID 64645323

IUPACN-ethyl-2-(4-nitrophenyl)sulfonylcyclohexan-1-amine
SMILESCCNC1CCCCC1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H20N2O4S/c1-2-15-13-5-3-4-6-14(13)21(19,20)12-9-7-11(8-10-12)16(17)18/h7-10,13-15H,2-6H2,1H3
InChIKeyFWUSAQAHCRDVJJ-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.29
Rot. Bonds5

About N-ethyl-2-(4-nitrophenyl)sulfonylcyclohexan-1-amine

N-ethyl-2-(4-nitrophenyl)sulfonylcyclohexan-1-amine (PubChem CID 64645323) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-ethyl-2-(4-nitrophenyl)sulfonylcyclohexan-1-amine.

Molecular Properties

Compound NameN-ethyl-2-(4-nitrophenyl)sulfonylcyclohexan-1-amine
PubChem CID64645323
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC NameN-ethyl-2-(4-nitrophenyl)sulfonylcyclohexan-1-amine
SMILESCCNC1CCCCC1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H20N2O4S/c1-2-15-13-5-3-4-6-14(13)21(19,20)12-9-7-11(8-10-12)16(17)18/h7-10,13-15H,2-6H2,1H3
InChIKeyFWUSAQAHCRDVJJ-UHFFFAOYSA-N
XLogP2.29
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.29
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'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(4-nitrophenyl)sulfonylcyclohexan-1-amine?
The IUPAC name of N-ethyl-2-(4-nitrophenyl)sulfonylcyclohexan-1-amine (CID 64645323) is N-ethyl-2-(4-nitrophenyl)sulfonylcyclohexan-1-amine.
What is the SMILES notation for N-ethyl-2-(4-nitrophenyl)sulfonylcyclohexan-1-amine?
The canonical SMILES for N-ethyl-2-(4-nitrophenyl)sulfonylcyclohexan-1-amine is CCNC1CCCCC1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-ethyl-2-(4-nitrophenyl)sulfonylcyclohexan-1-amine?
The InChIKey is FWUSAQAHCRDVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-2-15-13-5-3-4-6-14(13)21(19,20)12-9-7-11(8-10-12)16(17)18/h7-10,13-15H,2-6H2,1H3.
What are the key properties of N-ethyl-2-(4-nitrophenyl)sulfonylcyclohexan-1-amine?
N-ethyl-2-(4-nitrophenyl)sulfonylcyclohexan-1-amine has a molecular weight of 312.39 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(4-nitrophenyl)sulfonylcyclohexan-1-amine is sourced from PubChem (CID 64645323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).