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

C20H23N5O3S2 — CID 6619612

IUPAC4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
SMILESO=C(NCc1cccnc1)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C20H23N5O3S2/c26-20(22-12-15-3-2-10-21-11-15)16-8-6-14(7-9-16)13-23-30(27,28)18-5-1-4-17-19(18)25-29-24-17/h1-5,10-11,14,16,23H,6-9,12-13H2,(H,22,26)
InChIKeyFOWJXUMWXNXUFK-UHFFFAOYSA-N
MW445.57 g/mol
LogP2.49
Rot. Bonds7

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

4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide (PubChem CID 6619612) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
PubChem CID6619612
Molecular FormulaC20H23N5O3S2
Molecular Weight445.57 g/mol
Exact Mass445.12
IUPAC Name4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
SMILESO=C(NCc1cccnc1)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C20H23N5O3S2/c26-20(22-12-15-3-2-10-21-11-15)16-8-6-14(7-9-16)13-23-30(27,28)18-5-1-4-17-19(18)25-29-24-17/h1-5,10-11,14,16,23H,6-9,12-13H2,(H,22,26)
InChIKeyFOWJXUMWXNXUFK-UHFFFAOYSA-N
XLogP2.49
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide (CID 6619612) is 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide is O=C(NCc1cccnc1)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1.
What is the InChIKey of 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide?
The InChIKey is FOWJXUMWXNXUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S2/c26-20(22-12-15-3-2-10-21-11-15)16-8-6-14(7-9-16)13-23-30(27,28)18-5-1-4-17-19(18)25-29-24-17/h1-5,10-11,14,16,23H,6-9,12-13H2,(H,22,26).
What are the key properties of 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide?
4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 2.49, 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-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 6619612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).