4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-cyclohexyl-N-prop-2-enylcyclohexane-1-carboxamide

C23H32N4O3S2 — CID 20862316

IUPAC4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-cyclohexyl-N-prop-2-enylcyclohexane-1-carboxamide
SMILESC=CCN(C(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1)C1CCCCC1
InChIInChI=1S/C23H32N4O3S2/c1-2-15-27(19-7-4-3-5-8-19)23(28)18-13-11-17(12-14-18)16-24-32(29,30)21-10-6-9-20-22(21)26-31-25-20/h2,6,9-10,17-19,24H,1,3-5,7-8,11-16H2
InChIKeyDKCNNSDWZRMQNE-UHFFFAOYSA-N
MW476.67 g/mol
LogP4.12
Rot. Bonds8

About 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-cyclohexyl-N-prop-2-enylcyclohexane-1-carboxamide

4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-cyclohexyl-N-prop-2-enylcyclohexane-1-carboxamide (PubChem CID 20862316) has the molecular formula C23H32N4O3S2 and a molecular weight of 476.67 g/mol. Its IUPAC name is 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-cyclohexyl-N-prop-2-enylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-cyclohexyl-N-prop-2-enylcyclohexane-1-carboxamide
PubChem CID20862316
Molecular FormulaC23H32N4O3S2
Molecular Weight476.67 g/mol
Exact Mass476.19
IUPAC Name4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-cyclohexyl-N-prop-2-enylcyclohexane-1-carboxamide
SMILESC=CCN(C(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1)C1CCCCC1
InChIInChI=1S/C23H32N4O3S2/c1-2-15-27(19-7-4-3-5-8-19)23(28)18-13-11-17(12-14-18)16-24-32(29,30)21-10-6-9-20-22(21)26-31-25-20/h2,6,9-10,17-19,24H,1,3-5,7-8,11-16H2
InChIKeyDKCNNSDWZRMQNE-UHFFFAOYSA-N
XLogP4.12
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.67
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide
CID 20862366
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-cyclohexylacetamide
CID 3240464
N-(pyrrolidin-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 62542530
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
N-prop-2-enyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 3109773
N-[[1-(dimethylsulfamoyl)piperidin-4-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 122161874
N-(2,1,3-benzothiadiazol-4-ylsulfonyl)-2-cyclohexylacetamide
CID 71892250
N-[[4-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)cyclohexyl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 20862311
N-(oxolan-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 2906606

Frequently Asked Questions

What is the IUPAC name of 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-cyclohexyl-N-prop-2-enylcyclohexane-1-carboxamide?
The IUPAC name of 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-cyclohexyl-N-prop-2-enylcyclohexane-1-carboxamide (CID 20862316) is 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-cyclohexyl-N-prop-2-enylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-cyclohexyl-N-prop-2-enylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-cyclohexyl-N-prop-2-enylcyclohexane-1-carboxamide is C=CCN(C(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1)C1CCCCC1.
What is the InChIKey of 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-cyclohexyl-N-prop-2-enylcyclohexane-1-carboxamide?
The InChIKey is DKCNNSDWZRMQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S2/c1-2-15-27(19-7-4-3-5-8-19)23(28)18-13-11-17(12-14-18)16-24-32(29,30)21-10-6-9-20-22(21)26-31-25-20/h2,6,9-10,17-19,24H,1,3-5,7-8,11-16H2.
What are the key properties of 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-cyclohexyl-N-prop-2-enylcyclohexane-1-carboxamide?
4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-cyclohexyl-N-prop-2-enylcyclohexane-1-carboxamide has a molecular weight of 476.67 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 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-cyclohexyl-N-prop-2-enylcyclohexane-1-carboxamide is sourced from PubChem (CID 20862316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).