N-cyclohexyl-1-[[6-(4-methanimidoylphenyl)-2-pyridinyl]sulfonyl]-N-methylpyrrolidin-3-amine

C23H30N4O2S — CID 58211598

IUPACN-cyclohexyl-1-[[6-(4-methanimidoylphenyl)-2-pyridinyl]sulfonyl]-N-methylpyrrolidin-3-amine
SMILES[H]/N=C/c1ccc(-c2cccc(S(=O)(=O)N3CCC(N(C)C4CCCCC4)C3)n2)cc1
InChIInChI=1S/C23H30N4O2S/c1-26(20-6-3-2-4-7-20)21-14-15-27(17-21)30(28,29)23-9-5-8-22(25-23)19-12-10-18(16-24)11-13-19/h5,8-13,16,20-21,24H,2-4,6-7,14-15,17H2,1H3/b24-16+
InChIKeyMVCXDGCQXKPYES-LFVJCYFKSA-N
MW426.59 g/mol
LogP3.77
Rot. Bonds6

About N-cyclohexyl-1-[[6-(4-methanimidoylphenyl)-2-pyridinyl]sulfonyl]-N-methylpyrrolidin-3-amine

N-cyclohexyl-1-[[6-(4-methanimidoylphenyl)-2-pyridinyl]sulfonyl]-N-methylpyrrolidin-3-amine (PubChem CID 58211598) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is N-cyclohexyl-1-[[6-(4-methanimidoylphenyl)-2-pyridinyl]sulfonyl]-N-methylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-cyclohexyl-1-[[6-(4-methanimidoylphenyl)-2-pyridinyl]sulfonyl]-N-methylpyrrolidin-3-amine
PubChem CID58211598
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC NameN-cyclohexyl-1-[[6-(4-methanimidoylphenyl)-2-pyridinyl]sulfonyl]-N-methylpyrrolidin-3-amine
SMILES[H]/N=C/c1ccc(-c2cccc(S(=O)(=O)N3CCC(N(C)C4CCCCC4)C3)n2)cc1
InChIInChI=1S/C23H30N4O2S/c1-26(20-6-3-2-4-7-20)21-14-15-27(17-21)30(28,29)23-9-5-8-22(25-23)19-12-10-18(16-24)11-13-19/h5,8-13,16,20-21,24H,2-4,6-7,14-15,17H2,1H3/b24-16+
InChIKeyMVCXDGCQXKPYES-LFVJCYFKSA-N
XLogP3.77
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-1-[[6-(4-methanimidoylphenyl)-2-pyridinyl]sulfonyl]-N-methylpyrrolidin-3-amine?
The IUPAC name of N-cyclohexyl-1-[[6-(4-methanimidoylphenyl)-2-pyridinyl]sulfonyl]-N-methylpyrrolidin-3-amine (CID 58211598) is N-cyclohexyl-1-[[6-(4-methanimidoylphenyl)-2-pyridinyl]sulfonyl]-N-methylpyrrolidin-3-amine.
What is the SMILES notation for N-cyclohexyl-1-[[6-(4-methanimidoylphenyl)-2-pyridinyl]sulfonyl]-N-methylpyrrolidin-3-amine?
The canonical SMILES for N-cyclohexyl-1-[[6-(4-methanimidoylphenyl)-2-pyridinyl]sulfonyl]-N-methylpyrrolidin-3-amine is [H]/N=C/c1ccc(-c2cccc(S(=O)(=O)N3CCC(N(C)C4CCCCC4)C3)n2)cc1.
What is the InChIKey of N-cyclohexyl-1-[[6-(4-methanimidoylphenyl)-2-pyridinyl]sulfonyl]-N-methylpyrrolidin-3-amine?
The InChIKey is MVCXDGCQXKPYES-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-26(20-6-3-2-4-7-20)21-14-15-27(17-21)30(28,29)23-9-5-8-22(25-23)19-12-10-18(16-24)11-13-19/h5,8-13,16,20-21,24H,2-4,6-7,14-15,17H2,1H3/b24-16+.
What are the key properties of N-cyclohexyl-1-[[6-(4-methanimidoylphenyl)-2-pyridinyl]sulfonyl]-N-methylpyrrolidin-3-amine?
N-cyclohexyl-1-[[6-(4-methanimidoylphenyl)-2-pyridinyl]sulfonyl]-N-methylpyrrolidin-3-amine has a molecular weight of 426.59 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1-[[6-(4-methanimidoylphenyl)-2-pyridinyl]sulfonyl]-N-methylpyrrolidin-3-amine is sourced from PubChem (CID 58211598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).