4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]cyclohexane-1-carboxamide

C22H32N4O3S2 — CID 129425090

IUPAC4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]cyclohexane-1-carboxamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C22H32N4O3S2/c1-14-5-3-6-18(15(14)2)24-22(27)17-11-9-16(10-12-17)13-23-31(28,29)20-8-4-7-19-21(20)26-30-25-19/h4,7-8,14-18,23H,3,5-6,9-13H2,1-2H3,(H,24,27)/t14-,15+,16?,17?,18-/m1/s1
InChIKeyRMKDQMQWHFIQMY-YFVGIKETSA-N
MW464.66 g/mol
LogP3.72
Rot. Bonds6

About 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]cyclohexane-1-carboxamide

4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]cyclohexane-1-carboxamide (PubChem CID 129425090) has the molecular formula C22H32N4O3S2 and a molecular weight of 464.66 g/mol. Its IUPAC name is 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]cyclohexane-1-carboxamide
PubChem CID129425090
Molecular FormulaC22H32N4O3S2
Molecular Weight464.66 g/mol
Exact Mass464.19
IUPAC Name4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]cyclohexane-1-carboxamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C22H32N4O3S2/c1-14-5-3-6-18(15(14)2)24-22(27)17-11-9-16(10-12-17)13-23-31(28,29)20-8-4-7-19-21(20)26-30-25-19/h4,7-8,14-18,23H,3,5-6,9-13H2,1-2H3,(H,24,27)/t14-,15+,16?,17?,18-/m1/s1
InChIKeyRMKDQMQWHFIQMY-YFVGIKETSA-N
XLogP3.72
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.66
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
CID 92667491
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-(4-chlorophenyl)cyclohexane-1-carboxamide
CID 20862326
(2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-phenylacetamide
CID 93157893
4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(2,5-dimethylphenyl)cyclohexane-1-carboxamide
CID 20862360
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-cyclohexyl-N-prop-2-enylcyclohexane-1-carboxamide
CID 20862316
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(1S,2R)-2-methylcyclohexyl]pyrrolidine-2-carboxamide
CID 124718845
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-cyclohexylacetamide
CID 3240464
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-(pyrrolidin-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 62542530

Frequently Asked Questions

What is the IUPAC name of 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]cyclohexane-1-carboxamide (CID 129425090) is 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]cyclohexane-1-carboxamide is C[C@H]1[C@H](C)CCC[C@H]1NC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1.
What is the InChIKey of 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]cyclohexane-1-carboxamide?
The InChIKey is RMKDQMQWHFIQMY-YFVGIKETSA-N. The full InChI is InChI=1S/C22H32N4O3S2/c1-14-5-3-6-18(15(14)2)24-22(27)17-11-9-16(10-12-17)13-23-31(28,29)20-8-4-7-19-21(20)26-30-25-19/h4,7-8,14-18,23H,3,5-6,9-13H2,1-2H3,(H,24,27)/t14-,15+,16?,17?,18-/m1/s1.
What are the key properties of 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]cyclohexane-1-carboxamide?
4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]cyclohexane-1-carboxamide has a molecular weight of 464.66 g/mol, XLogP of 3.72, 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-[(1R,2S,3R)-2,3-dimethylcyclohexyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 129425090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).