4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(2,5-dimethylphenyl)cyclohexane-1-carboxamide

C22H26N4O3S2 — CID 20862360

IUPAC4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(2,5-dimethylphenyl)cyclohexane-1-carboxamide
SMILESCc1ccc(C)c(NC(=O)C2CCC(CNS(=O)(=O)c3cccc4nsnc34)CC2)c1
InChIInChI=1S/C22H26N4O3S2/c1-14-6-7-15(2)19(12-14)24-22(27)17-10-8-16(9-11-17)13-23-31(28,29)20-5-3-4-18-21(20)26-30-25-18/h3-7,12,16-17,23H,8-11,13H2,1-2H3,(H,24,27)
InChIKeyTXOBDVVALIQZAX-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.03
Rot. Bonds6

About 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(2,5-dimethylphenyl)cyclohexane-1-carboxamide

4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(2,5-dimethylphenyl)cyclohexane-1-carboxamide (PubChem CID 20862360) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(2,5-dimethylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(2,5-dimethylphenyl)cyclohexane-1-carboxamide
PubChem CID20862360
Molecular FormulaC22H26N4O3S2
Molecular Weight458.61 g/mol
Exact Mass458.14
IUPAC Name4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(2,5-dimethylphenyl)cyclohexane-1-carboxamide
SMILESCc1ccc(C)c(NC(=O)C2CCC(CNS(=O)(=O)c3cccc4nsnc34)CC2)c1
InChIInChI=1S/C22H26N4O3S2/c1-14-6-7-15(2)19(12-14)24-22(27)17-10-8-16(9-11-17)13-23-31(28,29)20-5-3-4-18-21(20)26-30-25-18/h3-7,12,16-17,23H,8-11,13H2,1-2H3,(H,24,27)
InChIKeyTXOBDVVALIQZAX-UHFFFAOYSA-N
XLogP4.03
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(4-chlorophenyl)cyclohexane-1-carboxamide
CID 20862326
4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide
CID 20862366
4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-[2-(4-chlorophenyl)ethyl]cyclohexane-1-carboxamide
CID 20862328
4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]cyclohexane-1-carboxamide
CID 129425090
N-(3,4-dimethylphenyl)-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
CID 20880578
4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-cyclohexyl-N-prop-2-enylcyclohexane-1-carboxamide
CID 20862316
3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(3-methylphenyl)propanamide
CID 3235802
N-[[1-(dimethylsulfamoyl)piperidin-4-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 122161874
N-[[4-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)cyclohexyl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 20862311
N-(2-methoxy-5-methylphenyl)-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
CID 22430563
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,3-dimethylphenyl)piperidine-4-carboxamide
CID 15990871
3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2,3-dimethylphenyl)propanamide
CID 15987767

Frequently Asked Questions

What is the IUPAC name of 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(2,5-dimethylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(2,5-dimethylphenyl)cyclohexane-1-carboxamide (CID 20862360) is 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(2,5-dimethylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(2,5-dimethylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(2,5-dimethylphenyl)cyclohexane-1-carboxamide is Cc1ccc(C)c(NC(=O)C2CCC(CNS(=O)(=O)c3cccc4nsnc34)CC2)c1.
What is the InChIKey of 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(2,5-dimethylphenyl)cyclohexane-1-carboxamide?
The InChIKey is TXOBDVVALIQZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-14-6-7-15(2)19(12-14)24-22(27)17-10-8-16(9-11-17)13-23-31(28,29)20-5-3-4-18-21(20)26-30-25-18/h3-7,12,16-17,23H,8-11,13H2,1-2H3,(H,24,27).
What are the key properties of 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(2,5-dimethylphenyl)cyclohexane-1-carboxamide?
4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(2,5-dimethylphenyl)cyclohexane-1-carboxamide has a molecular weight of 458.61 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(2,5-dimethylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 20862360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).