(2R,3R)-2-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-3-carboxylic acid

C15H18N2O4S2 — CID 122104757

IUPAC(2R,3R)-2-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-3-carboxylic acid
SMILESCc1nc2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)O)[C@H]3C)cc2s1
InChIInChI=1S/C15H18N2O4S2/c1-9-12(15(18)19)4-3-7-17(9)23(20,21)11-5-6-13-14(8-11)22-10(2)16-13/h5-6,8-9,12H,3-4,7H2,1-2H3,(H,18,19)/t9-,12-/m1/s1
InChIKeyNELILWOPHPYEFG-BXKDBHETSA-N
MW354.45 g/mol
LogP2.48
Rot. Bonds3

About (2R,3R)-2-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-3-carboxylic acid (PubChem CID 122104757) has the molecular formula C15H18N2O4S2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-3-carboxylic acid
PubChem CID122104757
Molecular FormulaC15H18N2O4S2
Molecular Weight354.45 g/mol
Exact Mass354.07
IUPAC Name(2R,3R)-2-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-3-carboxylic acid
SMILESCc1nc2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)O)[C@H]3C)cc2s1
InChIInChI=1S/C15H18N2O4S2/c1-9-12(15(18)19)4-3-7-17(9)23(20,21)11-5-6-13-14(8-11)22-10(2)16-13/h5-6,8-9,12H,3-4,7H2,1-2H3,(H,18,19)/t9-,12-/m1/s1
InChIKeyNELILWOPHPYEFG-BXKDBHETSA-N
XLogP2.48
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105070
N-[2-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-2-yl]ethyl]acetamide
CID 70783277
(2R,3R)-2-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105350
3-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-2-yl]propan-1-amine
CID 166291121
(2S,3S)-2-methyl-1-(1-propan-2-ylindazol-5-yl)sulfonylpiperidine-3-carboxylic acid
CID 122105085
(2S,3S)-2-methyl-1-(3-propanoylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105236
(2R,3R)-2-methyl-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid
CID 122105266
(2R,3R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105454
(2R,3R)-1-(4-ethenylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104769
(2R,3R)-1-[3-(dimethylamino)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104913
(2R,3R)-1-(4-cyano-3-fluorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104727
(2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122105471

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-3-carboxylic acid (CID 122104757) is (2R,3R)-2-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-3-carboxylic acid is Cc1nc2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)O)[C@H]3C)cc2s1.
What is the InChIKey of (2R,3R)-2-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-3-carboxylic acid?
The InChIKey is NELILWOPHPYEFG-BXKDBHETSA-N. The full InChI is InChI=1S/C15H18N2O4S2/c1-9-12(15(18)19)4-3-7-17(9)23(20,21)11-5-6-13-14(8-11)22-10(2)16-13/h5-6,8-9,12H,3-4,7H2,1-2H3,(H,18,19)/t9-,12-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-3-carboxylic acid has a molecular weight of 354.45 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122104757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).