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

C21H25N5O3S2 — CID 20857000

IUPACN-methyl-N-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3cccc4nsnc34)CC2C)cc1
InChIInChI=1S/C21H25N5O3S2/c1-15-7-9-17(10-8-15)26-12-11-25(13-16(26)2)20(27)14-24(3)31(28,29)19-6-4-5-18-21(19)23-30-22-18/h4-10,16H,11-14H2,1-3H3
InChIKeyJLNGEKCXVAVARI-UHFFFAOYSA-N
MW459.60 g/mol
LogP2.36
Rot. Bonds5

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

N-methyl-N-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 20857000) has the molecular formula C21H25N5O3S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is N-methyl-N-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID20857000
Molecular FormulaC21H25N5O3S2
Molecular Weight459.60 g/mol
Exact Mass459.14
IUPAC NameN-methyl-N-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3cccc4nsnc34)CC2C)cc1
InChIInChI=1S/C21H25N5O3S2/c1-15-7-9-17(10-8-15)26-12-11-25(13-16(26)2)20(27)14-24(3)31(28,29)19-6-4-5-18-21(19)23-30-22-18/h4-10,16H,11-14H2,1-3H3
InChIKeyJLNGEKCXVAVARI-UHFFFAOYSA-N
XLogP2.36
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[2-(azepan-1-yl)-2-oxoethyl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 20856851
N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 20856982
2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]-N-(4-methylphenyl)acetamide
CID 3245497
N-methyl-N-[2-(4-methylphenoxy)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 46633675
2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]-N-(4-bromophenyl)-N-methylacetamide
CID 6619477
2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]acetamide
CID 20857024
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 17371538
methyl 2-[[2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetyl]amino]benzoate
CID 20856855
N-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 5026377
3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 22421850
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N,5-dimethylbenzenesulfonamide
CID 2304415
ethyl 4-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 92665080

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-methyl-N-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 20857000) is N-methyl-N-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-methyl-N-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-methyl-N-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2,1,3-benzothiadiazole-4-sulfonamide is Cc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3cccc4nsnc34)CC2C)cc1.
What is the InChIKey of N-methyl-N-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is JLNGEKCXVAVARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S2/c1-15-7-9-17(10-8-15)26-12-11-25(13-16(26)2)20(27)14-24(3)31(28,29)19-6-4-5-18-21(19)23-30-22-18/h4-10,16H,11-14H2,1-3H3.
What are the key properties of N-methyl-N-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-methyl-N-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 459.60 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 20857000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).