2-(4-nitrophenyl)sulfinyl-4-propan-2-ylcyclohexan-1-amine

C15H22N2O3S — CID 64653469

IUPAC2-(4-nitrophenyl)sulfinyl-4-propan-2-ylcyclohexan-1-amine
SMILESCC(C)C1CCC(N)C(S(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H22N2O3S/c1-10(2)11-3-8-14(16)15(9-11)21(20)13-6-4-12(5-7-13)17(18)19/h4-7,10-11,14-15H,3,8-9,16H2,1-2H3
InChIKeyKOYMTSANOCMXBJ-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.85
Rot. Bonds4

About 2-(4-nitrophenyl)sulfinyl-4-propan-2-ylcyclohexan-1-amine

2-(4-nitrophenyl)sulfinyl-4-propan-2-ylcyclohexan-1-amine (PubChem CID 64653469) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfinyl-4-propan-2-ylcyclohexan-1-amine.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfinyl-4-propan-2-ylcyclohexan-1-amine
PubChem CID64653469
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name2-(4-nitrophenyl)sulfinyl-4-propan-2-ylcyclohexan-1-amine
SMILESCC(C)C1CCC(N)C(S(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H22N2O3S/c1-10(2)11-3-8-14(16)15(9-11)21(20)13-6-4-12(5-7-13)17(18)19/h4-7,10-11,14-15H,3,8-9,16H2,1-2H3
InChIKeyKOYMTSANOCMXBJ-UHFFFAOYSA-N
XLogP2.85
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.85
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 2-(4-nitrophenyl)sulfinyl-4-propan-2-ylcyclohexan-1-amine?
The IUPAC name of 2-(4-nitrophenyl)sulfinyl-4-propan-2-ylcyclohexan-1-amine (CID 64653469) is 2-(4-nitrophenyl)sulfinyl-4-propan-2-ylcyclohexan-1-amine.
What is the SMILES notation for 2-(4-nitrophenyl)sulfinyl-4-propan-2-ylcyclohexan-1-amine?
The canonical SMILES for 2-(4-nitrophenyl)sulfinyl-4-propan-2-ylcyclohexan-1-amine is CC(C)C1CCC(N)C(S(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 2-(4-nitrophenyl)sulfinyl-4-propan-2-ylcyclohexan-1-amine?
The InChIKey is KOYMTSANOCMXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-10(2)11-3-8-14(16)15(9-11)21(20)13-6-4-12(5-7-13)17(18)19/h4-7,10-11,14-15H,3,8-9,16H2,1-2H3.
What are the key properties of 2-(4-nitrophenyl)sulfinyl-4-propan-2-ylcyclohexan-1-amine?
2-(4-nitrophenyl)sulfinyl-4-propan-2-ylcyclohexan-1-amine has a molecular weight of 310.42 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfinyl-4-propan-2-ylcyclohexan-1-amine is sourced from PubChem (CID 64653469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).