(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-benzyl-N-methylpiperidine-3-carboxamide

C20H22N4O3S2 — CID 40947318

IUPAC(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-benzyl-N-methylpiperidine-3-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1
InChIInChI=1S/C20H22N4O3S2/c1-23(13-15-7-3-2-4-8-15)20(25)16-9-6-12-24(14-16)29(26,27)18-11-5-10-17-19(18)22-28-21-17/h2-5,7-8,10-11,16H,6,9,12-14H2,1H3/t16-/m1/s1
InChIKeyCZBFUZQHLXMHKJ-MRXNPFEDSA-N
MW430.56 g/mol
LogP2.75
Rot. Bonds5

About (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-benzyl-N-methylpiperidine-3-carboxamide

(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-benzyl-N-methylpiperidine-3-carboxamide (PubChem CID 40947318) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-benzyl-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-benzyl-N-methylpiperidine-3-carboxamide
PubChem CID40947318
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC Name(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-benzyl-N-methylpiperidine-3-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1
InChIInChI=1S/C20H22N4O3S2/c1-23(13-15-7-3-2-4-8-15)20(25)16-9-6-12-24(14-16)29(26,27)18-11-5-10-17-19(18)22-28-21-17/h2-5,7-8,10-11,16H,6,9,12-14H2,1H3/t16-/m1/s1
InChIKeyCZBFUZQHLXMHKJ-MRXNPFEDSA-N
XLogP2.75
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclohexyl-N-methylpiperidine-3-carboxamide
CID 40961682
[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
CID 124771846
(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
(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 40917115
(3S)-N-benzyl-1-(2,5-dichlorophenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 126397995
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide
CID 42534127
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 40921403
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 40502137
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 15994845
(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]piperidine-3-carboxamide
CID 40917236
(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]piperidine-3-carboxamide
CID 42582764

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-benzyl-N-methylpiperidine-3-carboxamide?
The IUPAC name of (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-benzyl-N-methylpiperidine-3-carboxamide (CID 40947318) is (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-benzyl-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-benzyl-N-methylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-benzyl-N-methylpiperidine-3-carboxamide is CN(Cc1ccccc1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1.
What is the InChIKey of (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-benzyl-N-methylpiperidine-3-carboxamide?
The InChIKey is CZBFUZQHLXMHKJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-23(13-15-7-3-2-4-8-15)20(25)16-9-6-12-24(14-16)29(26,27)18-11-5-10-17-19(18)22-28-21-17/h2-5,7-8,10-11,16H,6,9,12-14H2,1H3/t16-/m1/s1.
What are the key properties of (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-benzyl-N-methylpiperidine-3-carboxamide?
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-benzyl-N-methylpiperidine-3-carboxamide has a molecular weight of 430.56 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-benzyl-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 40947318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).