1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide

C21H22FN5O4S2 — CID 71710495

IUPAC1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
SMILESCC(NC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)C(=O)Nc1ccccc1F
InChIInChI=1S/C21H22FN5O4S2/c1-13(20(28)24-16-6-3-2-5-15(16)22)23-21(29)14-9-11-27(12-10-14)33(30,31)18-8-4-7-17-19(18)26-32-25-17/h2-8,13-14H,9-12H2,1H3,(H,23,29)(H,24,28)
InChIKeyLDOPIMIAQCGPFL-UHFFFAOYSA-N
MW491.57 g/mol
LogP2.37
Rot. Bonds6

About 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide

1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide (PubChem CID 71710495) has the molecular formula C21H22FN5O4S2 and a molecular weight of 491.57 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
PubChem CID71710495
Molecular FormulaC21H22FN5O4S2
Molecular Weight491.57 g/mol
Exact Mass491.11
IUPAC Name1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
SMILESCC(NC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)C(=O)Nc1ccccc1F
InChIInChI=1S/C21H22FN5O4S2/c1-13(20(28)24-16-6-3-2-5-15(16)22)23-21(29)14-9-11-27(12-10-14)33(30,31)18-8-4-7-17-19(18)26-32-25-17/h2-8,13-14H,9-12H2,1H3,(H,23,29)(H,24,28)
InChIKeyLDOPIMIAQCGPFL-UHFFFAOYSA-N
XLogP2.37
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-4-methylpentanoic acid
CID 98206886
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,3-dimethylphenyl)piperidine-4-carboxamide
CID 15990871
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 20853457
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 41087760
methyl 5-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-2-fluorobenzoate
CID 43044572
2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 46630431
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cycloheptylpiperidine-4-carboxamide
CID 15994367
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
CID 42569353
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-phenylmethanone
CID 55488622
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N,N-bis(2-methylpropyl)piperidine-4-carboxamide
CID 5322968
2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 46802245
azepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone
CID 20853463

Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide (CID 71710495) is 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide is CC(NC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)C(=O)Nc1ccccc1F.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide?
The InChIKey is LDOPIMIAQCGPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O4S2/c1-13(20(28)24-16-6-3-2-5-15(16)22)23-21(29)14-9-11-27(12-10-14)33(30,31)18-8-4-7-17-19(18)26-32-25-17/h2-8,13-14H,9-12H2,1H3,(H,23,29)(H,24,28).
What are the key properties of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide?
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide has a molecular weight of 491.57 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 71710495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).