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

C17H22N4O5S2 — CID 96565113

IUPAC(2R)-2-[[(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)C(=O)O
InChIInChI=1S/C17H22N4O5S2/c1-10(2)14(17(23)24)18-16(22)11-5-4-8-21(9-11)28(25,26)13-7-3-6-12-15(13)20-27-19-12/h3,6-7,10-11,14H,4-5,8-9H2,1-2H3,(H,18,22)(H,23,24)/t11-,14-/m1/s1
InChIKeyRSBSMAQWXADQET-BXUZGUMPSA-N
MW426.52 g/mol
LogP1.32
Rot. Bonds6

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

(2R)-2-[[(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 96565113) has the molecular formula C17H22N4O5S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is (2R)-2-[[(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid
PubChem CID96565113
Molecular FormulaC17H22N4O5S2
Molecular Weight426.52 g/mol
Exact Mass426.10
IUPAC Name(2R)-2-[[(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)C(=O)O
InChIInChI=1S/C17H22N4O5S2/c1-10(2)14(17(23)24)18-16(22)11-5-4-8-21(9-11)28(25,26)13-7-3-6-12-15(13)20-27-19-12/h3,6-7,10-11,14H,4-5,8-9H2,1-2H3,(H,18,22)(H,23,24)/t11-,14-/m1/s1
InChIKeyRSBSMAQWXADQET-BXUZGUMPSA-N
XLogP1.32
TPSA129.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 41087760
(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]piperidine-3-carboxamide
CID 40917236
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide
CID 42534127
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
(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 40917115
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 40502137
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-benzyl-N-methylpiperidine-3-carboxamide
CID 40947318
(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]piperidine-3-carboxamide
CID 42582764
[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
CID 124771846
(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide
CID 124771864
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 40921403

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid (CID 96565113) is (2R)-2-[[(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)C(=O)O.
What is the InChIKey of (2R)-2-[[(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is RSBSMAQWXADQET-BXUZGUMPSA-N. The full InChI is InChI=1S/C17H22N4O5S2/c1-10(2)14(17(23)24)18-16(22)11-5-4-8-21(9-11)28(25,26)13-7-3-6-12-15(13)20-27-19-12/h3,6-7,10-11,14H,4-5,8-9H2,1-2H3,(H,18,22)(H,23,24)/t11-,14-/m1/s1.
What are the key properties of (2R)-2-[[(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid?
(2R)-2-[[(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 426.52 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 96565113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).