N-[2-(azepan-1-yl)-2-oxoethyl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide

C15H20N4O3S2 — CID 20856851

IUPACN-[2-(azepan-1-yl)-2-oxoethyl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCN(CC(=O)N1CCCCCC1)S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C15H20N4O3S2/c1-18(11-14(20)19-9-4-2-3-5-10-19)24(21,22)13-8-6-7-12-15(13)17-23-16-12/h6-8H,2-5,9-11H2,1H3
InChIKeyVYNCCNWDFMLUKY-UHFFFAOYSA-N
MW368.48 g/mol
LogP1.71
Rot. Bonds4

About N-[2-(azepan-1-yl)-2-oxoethyl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide

N-[2-(azepan-1-yl)-2-oxoethyl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 20856851) has the molecular formula C15H20N4O3S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-oxoethyl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-oxoethyl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID20856851
Molecular FormulaC15H20N4O3S2
Molecular Weight368.48 g/mol
Exact Mass368.10
IUPAC NameN-[2-(azepan-1-yl)-2-oxoethyl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCN(CC(=O)N1CCCCCC1)S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C15H20N4O3S2/c1-18(11-14(20)19-9-4-2-3-5-10-19)24(21,22)13-8-6-7-12-15(13)17-23-16-12/h6-8H,2-5,9-11H2,1H3
InChIKeyVYNCCNWDFMLUKY-UHFFFAOYSA-N
XLogP1.71
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 20856982
N-methyl-N-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 20857000
2-fluoro-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 60627449
2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]-N-(4-methylphenyl)acetamide
CID 3245497
2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]-N-(4-bromophenyl)-N-methylacetamide
CID 6619477
2-(aminomethyl)-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 61442551
2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]-N-[(4-chlorophenyl)methyl]acetamide
CID 3239649
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 17371538
azepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone
CID 20853463
methyl 2-[[2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetyl]amino]benzoate
CID 20856855
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
CID 42569353
2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]acetamide
CID 20857024

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide (CID 20856851) is N-[2-(azepan-1-yl)-2-oxoethyl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-oxoethyl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-oxoethyl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide is CN(CC(=O)N1CCCCCC1)S(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of N-[2-(azepan-1-yl)-2-oxoethyl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is VYNCCNWDFMLUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S2/c1-18(11-14(20)19-9-4-2-3-5-10-19)24(21,22)13-8-6-7-12-15(13)17-23-16-12/h6-8H,2-5,9-11H2,1H3.
What are the key properties of N-[2-(azepan-1-yl)-2-oxoethyl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide?
N-[2-(azepan-1-yl)-2-oxoethyl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 368.48 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-oxoethyl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 20856851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).