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

C20H26N2O3S2 — CID 5322912

IUPACN-[(4-methylphenyl)methyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
SMILESCc1ccc(CNC(=O)C2CCC(CNS(=O)(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C20H26N2O3S2/c1-15-4-6-16(7-5-15)13-21-20(23)18-10-8-17(9-11-18)14-22-27(24,25)19-3-2-12-26-19/h2-7,12,17-18,22H,8-11,13-14H2,1H3,(H,21,23)
InChIKeyCLBTYYXZYSLHBM-UHFFFAOYSA-N
MW406.57 g/mol
LogP3.46
Rot. Bonds7

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

N-[(4-methylphenyl)methyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide (PubChem CID 5322912) has the molecular formula C20H26N2O3S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
PubChem CID5322912
Molecular FormulaC20H26N2O3S2
Molecular Weight406.57 g/mol
Exact Mass406.14
IUPAC NameN-[(4-methylphenyl)methyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
SMILESCc1ccc(CNC(=O)C2CCC(CNS(=O)(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C20H26N2O3S2/c1-15-4-6-16(7-5-15)13-21-20(23)18-10-8-17(9-11-18)14-22-27(24,25)19-3-2-12-26-19/h2-7,12,17-18,22H,8-11,13-14H2,1H3,(H,21,23)
InChIKeyCLBTYYXZYSLHBM-UHFFFAOYSA-N
XLogP3.46
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide (CID 5322912) is N-[(4-methylphenyl)methyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide is Cc1ccc(CNC(=O)C2CCC(CNS(=O)(=O)c3cccs3)CC2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
The InChIKey is CLBTYYXZYSLHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S2/c1-15-4-6-16(7-5-15)13-21-20(23)18-10-8-17(9-11-18)14-22-27(24,25)19-3-2-12-26-19/h2-7,12,17-18,22H,8-11,13-14H2,1H3,(H,21,23).
What are the key properties of N-[(4-methylphenyl)methyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
N-[(4-methylphenyl)methyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide has a molecular weight of 406.57 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 5322912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).