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

C19H26N4O4S2 — CID 20862366

IUPAC4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide
SMILESO=C(NCC1CCCO1)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C19H26N4O4S2/c24-19(20-12-15-3-2-10-27-15)14-8-6-13(7-9-14)11-21-29(25,26)17-5-1-4-16-18(17)23-28-22-16/h1,4-5,13-15,21H,2-3,6-12H2,(H,20,24)
InChIKeyGDVPZEQWUJLEAR-UHFFFAOYSA-N
MW438.58 g/mol
LogP2.07
Rot. Bonds7

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

4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide (PubChem CID 20862366) has the molecular formula C19H26N4O4S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide
PubChem CID20862366
Molecular FormulaC19H26N4O4S2
Molecular Weight438.58 g/mol
Exact Mass438.14
IUPAC Name4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide
SMILESO=C(NCC1CCCO1)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C19H26N4O4S2/c24-19(20-12-15-3-2-10-27-15)14-8-6-13(7-9-14)11-21-29(25,26)17-5-1-4-16-18(17)23-28-22-16/h1,4-5,13-15,21H,2-3,6-12H2,(H,20,24)
InChIKeyGDVPZEQWUJLEAR-UHFFFAOYSA-N
XLogP2.07
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(oxolan-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 2906606
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
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-(2,5-dimethylphenyl)cyclohexane-1-carboxamide
CID 20862360
4-(benzenesulfonamidomethyl)-N-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]cyclohexane-1-carboxamide
CID 45371248
4-(benzenesulfonamidomethyl)-N-[(2S)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]cyclohexane-1-carboxamide
CID 41111646
N-[[4-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)cyclohexyl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 20862311
N-[[1-(dimethylsulfamoyl)piperidin-4-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 122161874
N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 34143143
N-[[(2S)-oxolan-2-yl]methyl]quinoline-8-sulfonamide
CID 704975
4-[[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclohexane-1-carboxamide
CID 92688139

Frequently Asked Questions

What is the IUPAC name of 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide (CID 20862366) is 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide is O=C(NCC1CCCO1)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1.
What is the InChIKey of 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide?
The InChIKey is GDVPZEQWUJLEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S2/c24-19(20-12-15-3-2-10-27-15)14-8-6-13(7-9-14)11-21-29(25,26)17-5-1-4-16-18(17)23-28-22-16/h1,4-5,13-15,21H,2-3,6-12H2,(H,20,24).
What are the key properties of 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide?
4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide has a molecular weight of 438.58 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 20862366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).