1-(4-methylcyclohexyl)-N-[[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]methanamine

C20H28N2O2S — CID 142229183

IUPAC1-(4-methylcyclohexyl)-N-[[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]methanamine
SMILESCc1ccc(S(=O)(=O)n2ccc(CNCC3CCC(C)CC3)c2)cc1
InChIInChI=1S/C20H28N2O2S/c1-16-3-7-18(8-4-16)13-21-14-19-11-12-22(15-19)25(23,24)20-9-5-17(2)6-10-20/h5-6,9-12,15-16,18,21H,3-4,7-8,13-14H2,1-2H3
InChIKeyUQALRSMOJNSCCW-UHFFFAOYSA-N
MW360.52 g/mol
LogP3.95
Rot. Bonds6

About 1-(4-methylcyclohexyl)-N-[[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]methanamine

1-(4-methylcyclohexyl)-N-[[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]methanamine (PubChem CID 142229183) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is 1-(4-methylcyclohexyl)-N-[[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(4-methylcyclohexyl)-N-[[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]methanamine
PubChem CID142229183
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC Name1-(4-methylcyclohexyl)-N-[[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]methanamine
SMILESCc1ccc(S(=O)(=O)n2ccc(CNCC3CCC(C)CC3)c2)cc1
InChIInChI=1S/C20H28N2O2S/c1-16-3-7-18(8-4-16)13-21-14-19-11-12-22(15-19)25(23,24)20-9-5-17(2)6-10-20/h5-6,9-12,15-16,18,21H,3-4,7-8,13-14H2,1-2H3
InChIKeyUQALRSMOJNSCCW-UHFFFAOYSA-N
XLogP3.95
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylcyclohexyl)-N-[[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]methanamine?
The IUPAC name of 1-(4-methylcyclohexyl)-N-[[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]methanamine (CID 142229183) is 1-(4-methylcyclohexyl)-N-[[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]methanamine.
What is the SMILES notation for 1-(4-methylcyclohexyl)-N-[[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]methanamine?
The canonical SMILES for 1-(4-methylcyclohexyl)-N-[[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]methanamine is Cc1ccc(S(=O)(=O)n2ccc(CNCC3CCC(C)CC3)c2)cc1.
What is the InChIKey of 1-(4-methylcyclohexyl)-N-[[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]methanamine?
The InChIKey is UQALRSMOJNSCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2S/c1-16-3-7-18(8-4-16)13-21-14-19-11-12-22(15-19)25(23,24)20-9-5-17(2)6-10-20/h5-6,9-12,15-16,18,21H,3-4,7-8,13-14H2,1-2H3.
What are the key properties of 1-(4-methylcyclohexyl)-N-[[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]methanamine?
1-(4-methylcyclohexyl)-N-[[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]methanamine has a molecular weight of 360.52 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylcyclohexyl)-N-[[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]methanamine is sourced from PubChem (CID 142229183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).