N-[2-(3-methylphenyl)ethyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide

C21H28N2O3S2 — CID 4099122

IUPACN-[2-(3-methylphenyl)ethyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
SMILESCc1cccc(CCNC(=O)C2CCC(CNS(=O)(=O)c3cccs3)CC2)c1
InChIInChI=1S/C21H28N2O3S2/c1-16-4-2-5-17(14-16)11-12-22-21(24)19-9-7-18(8-10-19)15-23-28(25,26)20-6-3-13-27-20/h2-6,13-14,18-19,23H,7-12,15H2,1H3,(H,22,24)
InChIKeyUJLMCFOZGMQZEK-UHFFFAOYSA-N
MW420.60 g/mol
LogP3.50
Rot. Bonds8

About N-[2-(3-methylphenyl)ethyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide

N-[2-(3-methylphenyl)ethyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide (PubChem CID 4099122) has the molecular formula C21H28N2O3S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is N-[2-(3-methylphenyl)ethyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methylphenyl)ethyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
PubChem CID4099122
Molecular FormulaC21H28N2O3S2
Molecular Weight420.60 g/mol
Exact Mass420.15
IUPAC NameN-[2-(3-methylphenyl)ethyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
SMILESCc1cccc(CCNC(=O)C2CCC(CNS(=O)(=O)c3cccs3)CC2)c1
InChIInChI=1S/C21H28N2O3S2/c1-16-4-2-5-17(14-16)11-12-22-21(24)19-9-7-18(8-10-19)15-23-28(25,26)20-6-3-13-27-20/h2-6,13-14,18-19,23H,7-12,15H2,1H3,(H,22,24)
InChIKeyUJLMCFOZGMQZEK-UHFFFAOYSA-N
XLogP3.50
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylphenyl)ethyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[2-(3-methylphenyl)ethyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide (CID 4099122) is N-[2-(3-methylphenyl)ethyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-(3-methylphenyl)ethyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[2-(3-methylphenyl)ethyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide is Cc1cccc(CCNC(=O)C2CCC(CNS(=O)(=O)c3cccs3)CC2)c1.
What is the InChIKey of N-[2-(3-methylphenyl)ethyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
The InChIKey is UJLMCFOZGMQZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S2/c1-16-4-2-5-17(14-16)11-12-22-21(24)19-9-7-18(8-10-19)15-23-28(25,26)20-6-3-13-27-20/h2-6,13-14,18-19,23H,7-12,15H2,1H3,(H,22,24).
What are the key properties of N-[2-(3-methylphenyl)ethyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
N-[2-(3-methylphenyl)ethyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide has a molecular weight of 420.60 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenyl)ethyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 4099122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).