2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-methoxyphenyl)propanamide

C20H23N5O4S2 — CID 46802245

IUPAC2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)C(C)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C20H23N5O4S2/c1-14(20(26)21-15-6-3-4-8-17(15)29-2)24-10-12-25(13-11-24)31(27,28)18-9-5-7-16-19(18)23-30-22-16/h3-9,14H,10-13H2,1-2H3,(H,21,26)
InChIKeyVDDCYGVKTXUWTL-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.03
Rot. Bonds6

About 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-methoxyphenyl)propanamide

2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-methoxyphenyl)propanamide (PubChem CID 46802245) has the molecular formula C20H23N5O4S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-methoxyphenyl)propanamide
PubChem CID46802245
Molecular FormulaC20H23N5O4S2
Molecular Weight461.57 g/mol
Exact Mass461.12
IUPAC Name2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)C(C)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C20H23N5O4S2/c1-14(20(26)21-15-6-3-4-8-17(15)29-2)24-10-12-25(13-11-24)31(27,28)18-9-5-7-16-19(18)23-30-22-16/h3-9,14H,10-13H2,1-2H3,(H,21,26)
InChIKeyVDDCYGVKTXUWTL-UHFFFAOYSA-N
XLogP2.03
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 46630431
(2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 8512506
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 46801275
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 71710495
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 43010675
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 15993019
(2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methoxyphenyl)propanamide
CID 8512698
(2R)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 9493947
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[2-(difluoromethoxy)phenyl]propanamide
CID 55430826
4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 4276408
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2-ethoxyphenyl)-3-methylbutanamide
CID 20862203
methyl 1-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]piperidine-4-carboxylate
CID 41075173

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-methoxyphenyl)propanamide?
The IUPAC name of 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-methoxyphenyl)propanamide (CID 46802245) is 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-methoxyphenyl)propanamide.
What is the SMILES notation for 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-methoxyphenyl)propanamide?
The canonical SMILES for 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-methoxyphenyl)propanamide is COc1ccccc1NC(=O)C(C)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1.
What is the InChIKey of 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-methoxyphenyl)propanamide?
The InChIKey is VDDCYGVKTXUWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S2/c1-14(20(26)21-15-6-3-4-8-17(15)29-2)24-10-12-25(13-11-24)31(27,28)18-9-5-7-16-19(18)23-30-22-16/h3-9,14H,10-13H2,1-2H3,(H,21,26).
What are the key properties of 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-methoxyphenyl)propanamide?
2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-methoxyphenyl)propanamide has a molecular weight of 461.57 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 46802245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).