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

C22H27N5O3S2 — CID 46630431

IUPAC2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-propan-2-ylphenyl)propanamide
SMILESCC(C)c1ccccc1NC(=O)C(C)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C22H27N5O3S2/c1-15(2)17-7-4-5-8-18(17)23-22(28)16(3)26-11-13-27(14-12-26)32(29,30)20-10-6-9-19-21(20)25-31-24-19/h4-10,15-16H,11-14H2,1-3H3,(H,23,28)
InChIKeyNLZHNGHFADVJHZ-UHFFFAOYSA-N
MW473.62 g/mol
LogP3.15
Rot. Bonds6

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

2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-propan-2-ylphenyl)propanamide (PubChem CID 46630431) has the molecular formula C22H27N5O3S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound Name2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-propan-2-ylphenyl)propanamide
PubChem CID46630431
Molecular FormulaC22H27N5O3S2
Molecular Weight473.62 g/mol
Exact Mass473.16
IUPAC Name2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-propan-2-ylphenyl)propanamide
SMILESCC(C)c1ccccc1NC(=O)C(C)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C22H27N5O3S2/c1-15(2)17-7-4-5-8-18(17)23-22(28)16(3)26-11-13-27(14-12-26)32(29,30)20-10-6-9-19-21(20)25-31-24-19/h4-10,15-16H,11-14H2,1-3H3,(H,23,28)
InChIKeyNLZHNGHFADVJHZ-UHFFFAOYSA-N
XLogP3.15
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 46802245
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 24680007
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
(2R)-2-(azocan-1-yl)-N-(2-propan-2-ylphenyl)propanamide
CID 9460394
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CID 55430579
N-(2,3-dichlorophenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 55351358
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,3-dimethylphenyl)piperidine-4-carboxamide
CID 15990871
2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
CID 29133699
2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 55355761
(2S)-2-(4-phenylpiperazin-1-yl)-N-(2-propan-2-ylphenyl)propanamide
CID 9250174
4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-propan-2-ylphenyl)propanamide?
The IUPAC name of 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-propan-2-ylphenyl)propanamide (CID 46630431) is 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-propan-2-ylphenyl)propanamide.
What is the SMILES notation for 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-propan-2-ylphenyl)propanamide?
The canonical SMILES for 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-propan-2-ylphenyl)propanamide is CC(C)c1ccccc1NC(=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-propan-2-ylphenyl)propanamide?
The InChIKey is NLZHNGHFADVJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S2/c1-15(2)17-7-4-5-8-18(17)23-22(28)16(3)26-11-13-27(14-12-26)32(29,30)20-10-6-9-19-21(20)25-31-24-19/h4-10,15-16H,11-14H2,1-3H3,(H,23,28).
What are the key properties of 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-propan-2-ylphenyl)propanamide?
2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-propan-2-ylphenyl)propanamide has a molecular weight of 473.62 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 46630431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).