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

C20H26N2O3S2 — CID 5096183

IUPAC4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCc3cccs3)CC2)cc1
InChIInChI=1S/C20H26N2O3S2/c1-15-4-10-19(11-5-15)27(24,25)22-13-16-6-8-17(9-7-16)20(23)21-14-18-3-2-12-26-18/h2-5,10-12,16-17,22H,6-9,13-14H2,1H3,(H,21,23)
InChIKeyMZISXSDFZSJIGS-UHFFFAOYSA-N
MW406.57 g/mol
LogP3.46
Rot. Bonds7

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

4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide (PubChem CID 5096183) has the molecular formula C20H26N2O3S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide
PubChem CID5096183
Molecular FormulaC20H26N2O3S2
Molecular Weight406.57 g/mol
Exact Mass406.14
IUPAC Name4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCc3cccs3)CC2)cc1
InChIInChI=1S/C20H26N2O3S2/c1-15-4-10-19(11-5-15)27(24,25)22-13-16-6-8-17(9-7-16)20(23)21-14-18-3-2-12-26-18/h2-5,10-12,16-17,22H,6-9,13-14H2,1H3,(H,21,23)
InChIKeyMZISXSDFZSJIGS-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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Related Compounds

N-(2-(4-(aminosulfonyl)phenyl)ethyl)-2-(2-thienyl)acetamide
CID 670786
N-[(4-sulfamoylphenyl)methyl]-2-thiophen-2-ylacetamide
CID 694792
2-[ethyl-(4-propan-2-ylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 2118296
3-(dimethylsulfamoyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzamide
CID 4788844
N-(thien-2-ylmethyl)-4-{[(thien-2-ylsulfonyl)amino]methyl}cyclohexanecarboxamide
CID 3237775
N-[2-(4-Methylphenyl)ethyl]-1-(thiophene-2-sulfonyl)piperidine-3-carboxamide
CID 4089362
N-[(4-methylphenyl)methyl]-4-[(thiophene-2-sulfonamido)methyl]cyclohexane-1-carboxamide
CID 5322912
N-benzyl-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
CID 5322919
N~1~-benzyl-N~1~-methyl-N~2~-(thien-2-ylsulfonyl)valinamide
CID 6619218
N-(2-phenylethyl)-4-{[(thien-2-ylsulfonyl)amino]methyl}cyclohexanecarboxamide
CID 15997729
N-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 759094
N-[2,2'']Bithiophenyl-5-ylmethyl-N''-(2''-sulfamoyl-biphenyl-4-ylmethyl)-succinamide
CID 10370036

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide (CID 5096183) is 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide is Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCc3cccs3)CC2)cc1.
What is the InChIKey of 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide?
The InChIKey is MZISXSDFZSJIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S2/c1-15-4-10-19(11-5-15)27(24,25)22-13-16-6-8-17(9-7-16)20(23)21-14-18-3-2-12-26-18/h2-5,10-12,16-17,22H,6-9,13-14H2,1H3,(H,21,23).
What are the key properties of 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide?
4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(thiophen-2-ylmethyl)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 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 5096183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).