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

C22H25ClN4O3S2 — CID 20862328

IUPAC4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-[2-(4-chlorophenyl)ethyl]cyclohexane-1-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C22H25ClN4O3S2/c23-18-10-6-15(7-11-18)12-13-24-22(28)17-8-4-16(5-9-17)14-25-32(29,30)20-3-1-2-19-21(20)27-31-26-19/h1-3,6-7,10-11,16-17,25H,4-5,8-9,12-14H2,(H,24,28)
InChIKeyCGUFDSRJICZOBH-UHFFFAOYSA-N
MW493.05 g/mol
LogP3.79
Rot. Bonds8

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

4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-[2-(4-chlorophenyl)ethyl]cyclohexane-1-carboxamide (PubChem CID 20862328) has the molecular formula C22H25ClN4O3S2 and a molecular weight of 493.05 g/mol. Its IUPAC name is 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-[2-(4-chlorophenyl)ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-[2-(4-chlorophenyl)ethyl]cyclohexane-1-carboxamide
PubChem CID20862328
Molecular FormulaC22H25ClN4O3S2
Molecular Weight493.05 g/mol
Exact Mass492.11
IUPAC Name4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-[2-(4-chlorophenyl)ethyl]cyclohexane-1-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C22H25ClN4O3S2/c23-18-10-6-15(7-11-18)12-13-24-22(28)17-8-4-16(5-9-17)14-25-32(29,30)20-3-1-2-19-21(20)27-31-26-19/h1-3,6-7,10-11,16-17,25H,4-5,8-9,12-14H2,(H,24,28)
InChIKeyCGUFDSRJICZOBH-UHFFFAOYSA-N
XLogP3.79
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.05
LogP ≤ 53.79
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-(2,5-dimethylphenyl)cyclohexane-1-carboxamide
CID 20862360
4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]cyclohexane-1-carboxamide
CID 129425090
1-N,4-N-bis[2-(4-chlorophenyl)ethyl]cyclohexane-1,4-dicarboxamide
CID 26644708
4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-cyclohexyl-N-prop-2-enylcyclohexane-1-carboxamide
CID 20862316
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 6622426
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
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 20862287
N-[2-(4-chlorophenyl)ethyl]-4-hydroxycyclohexane-1-carboxamide
CID 112529064
N-[[1-(dimethylsulfamoyl)piperidin-4-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 122161874

Frequently Asked Questions

What is the IUPAC name of 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-[2-(4-chlorophenyl)ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-[2-(4-chlorophenyl)ethyl]cyclohexane-1-carboxamide (CID 20862328) is 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-[2-(4-chlorophenyl)ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-[2-(4-chlorophenyl)ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-[2-(4-chlorophenyl)ethyl]cyclohexane-1-carboxamide is O=C(NCCc1ccc(Cl)cc1)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1.
What is the InChIKey of 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-[2-(4-chlorophenyl)ethyl]cyclohexane-1-carboxamide?
The InChIKey is CGUFDSRJICZOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3S2/c23-18-10-6-15(7-11-18)12-13-24-22(28)17-8-4-16(5-9-17)14-25-32(29,30)20-3-1-2-19-21(20)27-31-26-19/h1-3,6-7,10-11,16-17,25H,4-5,8-9,12-14H2,(H,24,28).
What are the key properties of 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-[2-(4-chlorophenyl)ethyl]cyclohexane-1-carboxamide?
4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-[2-(4-chlorophenyl)ethyl]cyclohexane-1-carboxamide has a molecular weight of 493.05 g/mol, XLogP of 3.79, 8 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-(4-chlorophenyl)ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 20862328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).