N-methyl-3-(4-nitrophenyl)sulfinylcyclohexan-1-amine

C13H18N2O3S — CID 64717373

IUPACN-methyl-3-(4-nitrophenyl)sulfinylcyclohexan-1-amine
SMILESCNC1CCCC(S(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H18N2O3S/c1-14-10-3-2-4-13(9-10)19(18)12-7-5-11(6-8-12)15(16)17/h5-8,10,13-14H,2-4,9H2,1H3
InChIKeyZUVHNFGWWOYFDY-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.23
Rot. Bonds4

About N-methyl-3-(4-nitrophenyl)sulfinylcyclohexan-1-amine

N-methyl-3-(4-nitrophenyl)sulfinylcyclohexan-1-amine (PubChem CID 64717373) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is N-methyl-3-(4-nitrophenyl)sulfinylcyclohexan-1-amine.

Molecular Properties

Compound NameN-methyl-3-(4-nitrophenyl)sulfinylcyclohexan-1-amine
PubChem CID64717373
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC NameN-methyl-3-(4-nitrophenyl)sulfinylcyclohexan-1-amine
SMILESCNC1CCCC(S(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H18N2O3S/c1-14-10-3-2-4-13(9-10)19(18)12-7-5-11(6-8-12)15(16)17/h5-8,10,13-14H,2-4,9H2,1H3
InChIKeyZUVHNFGWWOYFDY-UHFFFAOYSA-N
XLogP2.23
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.23
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(4-nitrophenyl)sulfinylcyclohexan-1-amine?
The IUPAC name of N-methyl-3-(4-nitrophenyl)sulfinylcyclohexan-1-amine (CID 64717373) is N-methyl-3-(4-nitrophenyl)sulfinylcyclohexan-1-amine.
What is the SMILES notation for N-methyl-3-(4-nitrophenyl)sulfinylcyclohexan-1-amine?
The canonical SMILES for N-methyl-3-(4-nitrophenyl)sulfinylcyclohexan-1-amine is CNC1CCCC(S(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of N-methyl-3-(4-nitrophenyl)sulfinylcyclohexan-1-amine?
The InChIKey is ZUVHNFGWWOYFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-14-10-3-2-4-13(9-10)19(18)12-7-5-11(6-8-12)15(16)17/h5-8,10,13-14H,2-4,9H2,1H3.
What are the key properties of N-methyl-3-(4-nitrophenyl)sulfinylcyclohexan-1-amine?
N-methyl-3-(4-nitrophenyl)sulfinylcyclohexan-1-amine has a molecular weight of 282.36 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(4-nitrophenyl)sulfinylcyclohexan-1-amine is sourced from PubChem (CID 64717373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).