(2R)-2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-4-methylpentanoic acid

C18H24N4O5S2 — CID 98206886

IUPAC(2R)-2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)C(=O)O
InChIInChI=1S/C18H24N4O5S2/c1-11(2)10-14(18(24)25)19-17(23)12-6-8-22(9-7-12)29(26,27)15-5-3-4-13-16(15)21-28-20-13/h3-5,11-12,14H,6-10H2,1-2H3,(H,19,23)(H,24,25)/t14-/m1/s1
InChIKeyCEXBUMZOLVUHHY-CQSZACIVSA-N
MW440.55 g/mol
LogP1.71
Rot. Bonds7

About (2R)-2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-4-methylpentanoic acid

(2R)-2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 98206886) has the molecular formula C18H24N4O5S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is (2R)-2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-4-methylpentanoic acid
PubChem CID98206886
Molecular FormulaC18H24N4O5S2
Molecular Weight440.55 g/mol
Exact Mass440.12
IUPAC Name(2R)-2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)C(=O)O
InChIInChI=1S/C18H24N4O5S2/c1-11(2)10-14(18(24)25)19-17(23)12-6-8-22(9-7-12)29(26,27)15-5-3-4-13-16(15)21-28-20-13/h3-5,11-12,14H,6-10H2,1-2H3,(H,19,23)(H,24,25)/t14-/m1/s1
InChIKeyCEXBUMZOLVUHHY-CQSZACIVSA-N
XLogP1.71
TPSA129.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

methyl (2S)-2-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-4-methylpentanoate
CID 42569004
methyl 2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-4-methylpentanoate
CID 71949794
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 71710495
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N,N-bis(2-methylpropyl)piperidine-4-carboxamide
CID 5322968
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
CID 42569353
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 41087760
(2R)-2-[[(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid
CID 96565113
N-[3-(azepan-1-yl)propyl]-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carboxamide
CID 20853494
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 20853457
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cycloheptylpiperidine-4-carboxamide
CID 15994367
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-phenylmethanone
CID 55488622
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,3-dimethylphenyl)piperidine-4-carboxamide
CID 15990871

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-4-methylpentanoic acid (CID 98206886) is (2R)-2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)C(=O)O.
What is the InChIKey of (2R)-2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is CEXBUMZOLVUHHY-CQSZACIVSA-N. The full InChI is InChI=1S/C18H24N4O5S2/c1-11(2)10-14(18(24)25)19-17(23)12-6-8-22(9-7-12)29(26,27)15-5-3-4-13-16(15)21-28-20-13/h3-5,11-12,14H,6-10H2,1-2H3,(H,19,23)(H,24,25)/t14-/m1/s1.
What are the key properties of (2R)-2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-4-methylpentanoic acid?
(2R)-2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 440.55 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 98206886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).