(2R)-1-[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]piperidine-2-carboxylic acid

C19H26N2O5S — CID 40809123

IUPAC(2R)-1-[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]piperidine-2-carboxylic acid
SMILESC[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N2CCCC[C@@H]2C(=O)O)c1
InChIInChI=1S/C19H26N2O5S/c1-14-7-2-5-12-21(14)27(25,26)16-9-6-8-15(13-16)18(22)20-11-4-3-10-17(20)19(23)24/h6,8-9,13-14,17H,2-5,7,10-12H2,1H3,(H,23,24)/t14-,17+/m0/s1
InChIKeyMHJLHQVXVFMFCI-WMLDXEAASA-N
MW394.49 g/mol
LogP2.33
Rot. Bonds4

About (2R)-1-[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]piperidine-2-carboxylic acid

(2R)-1-[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]piperidine-2-carboxylic acid (PubChem CID 40809123) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is (2R)-1-[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]piperidine-2-carboxylic acid
PubChem CID40809123
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name(2R)-1-[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]piperidine-2-carboxylic acid
SMILESC[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N2CCCC[C@@H]2C(=O)O)c1
InChIInChI=1S/C19H26N2O5S/c1-14-7-2-5-12-21(14)27(25,26)16-9-6-8-15(13-16)18(22)20-11-4-3-10-17(20)19(23)24/h6,8-9,13-14,17H,2-5,7,10-12H2,1H3,(H,23,24)/t14-,17+/m0/s1
InChIKeyMHJLHQVXVFMFCI-WMLDXEAASA-N
XLogP2.33
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]pyrrolidine-2-carboxylic acid
CID 119371631
[3-(2-methylpiperidin-1-yl)sulfonylphenyl]-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 55876771
[(2S)-2-methylpiperidin-1-yl]-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502448
N-cyclopropyl-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 9165564
N,N-dimethyl-3-[(2S)-2-methylpiperidine-1-carbonyl]benzenesulfonamide
CID 8502446
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 119486439
(3-methylpiperazin-1-yl)-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
CID 119579874
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
(2-methylpiperidin-1-yl)-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 631597
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829713
[4-[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55330142
N'-methyl-3-[(2S)-2-methylpiperidin-1-yl]sulfonyl-N'-phenylbenzohydrazide
CID 9479993

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]piperidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]piperidine-2-carboxylic acid (CID 40809123) is (2R)-1-[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]piperidine-2-carboxylic acid is C[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N2CCCC[C@@H]2C(=O)O)c1.
What is the InChIKey of (2R)-1-[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]piperidine-2-carboxylic acid?
The InChIKey is MHJLHQVXVFMFCI-WMLDXEAASA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-14-7-2-5-12-21(14)27(25,26)16-9-6-8-15(13-16)18(22)20-11-4-3-10-17(20)19(23)24/h6,8-9,13-14,17H,2-5,7,10-12H2,1H3,(H,23,24)/t14-,17+/m0/s1.
What are the key properties of (2R)-1-[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]piperidine-2-carboxylic acid?
(2R)-1-[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]piperidine-2-carboxylic acid has a molecular weight of 394.49 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 40809123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).