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

C20H21ClN4O3S2 — CID 20862326

IUPAC4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(4-chlorophenyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C20H21ClN4O3S2/c21-15-8-10-16(11-9-15)23-20(26)14-6-4-13(5-7-14)12-22-30(27,28)18-3-1-2-17-19(18)25-29-24-17/h1-3,8-11,13-14,22H,4-7,12H2,(H,23,26)
InChIKeyPHSVHKIZQOJVSJ-UHFFFAOYSA-N
MW465.00 g/mol
LogP4.07
Rot. Bonds6

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

4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(4-chlorophenyl)cyclohexane-1-carboxamide (PubChem CID 20862326) has the molecular formula C20H21ClN4O3S2 and a molecular weight of 465.00 g/mol. Its IUPAC name is 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(4-chlorophenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(4-chlorophenyl)cyclohexane-1-carboxamide
PubChem CID20862326
Molecular FormulaC20H21ClN4O3S2
Molecular Weight465.00 g/mol
Exact Mass464.07
IUPAC Name4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(4-chlorophenyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C20H21ClN4O3S2/c21-15-8-10-16(11-9-15)23-20(26)14-6-4-13(5-7-14)12-22-30(27,28)18-3-1-2-17-19(18)25-29-24-17/h1-3,8-11,13-14,22H,4-7,12H2,(H,23,26)
InChIKeyPHSVHKIZQOJVSJ-UHFFFAOYSA-N
XLogP4.07
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.00
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-(2,5-dimethylphenyl)cyclohexane-1-carboxamide
CID 20862360
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-[(1R,2S,3R)-2,3-dimethylcyclohexyl]cyclohexane-1-carboxamide
CID 129425090
4-(benzenesulfonamidomethyl)-N-(4-chlorophenyl)cyclohexane-1-carboxamide
CID 11327244
N-[[4-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)cyclohexyl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 20862311
4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-cyclohexyl-N-prop-2-enylcyclohexane-1-carboxamide
CID 20862316
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-chlorophenyl)-6-methylcyclohexa-2,4-diene-1-carboxamide
CID 142869640
N-[[1-(dimethylsulfamoyl)piperidin-4-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 122161874
N-(pyrrolidin-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 62542530
N-(3,4-dimethylphenyl)-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
CID 20880578
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-3-cyclopropylurea
CID 46534987

Frequently Asked Questions

What is the IUPAC name of 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(4-chlorophenyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(4-chlorophenyl)cyclohexane-1-carboxamide (CID 20862326) is 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(4-chlorophenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(4-chlorophenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(4-chlorophenyl)cyclohexane-1-carboxamide is O=C(Nc1ccc(Cl)cc1)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1.
What is the InChIKey of 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(4-chlorophenyl)cyclohexane-1-carboxamide?
The InChIKey is PHSVHKIZQOJVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S2/c21-15-8-10-16(11-9-15)23-20(26)14-6-4-13(5-7-14)12-22-30(27,28)18-3-1-2-17-19(18)25-29-24-17/h1-3,8-11,13-14,22H,4-7,12H2,(H,23,26).
What are the key properties of 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(4-chlorophenyl)cyclohexane-1-carboxamide?
4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(4-chlorophenyl)cyclohexane-1-carboxamide has a molecular weight of 465.00 g/mol, XLogP of 4.07, 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-(4-chlorophenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 20862326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).