(3S)-1-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidine-3-carboxylic acid

C19H26N2O5S — CID 119113675

IUPAC(3S)-1-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidine-3-carboxylic acid
SMILESCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C19H26N2O5S/c1-14-5-2-3-12-21(14)27(25,26)17-9-7-15(8-10-17)18(22)20-11-4-6-16(13-20)19(23)24/h7-10,14,16H,2-6,11-13H2,1H3,(H,23,24)/t14?,16-/m0/s1
InChIKeySSHWMNFRXPCNHU-WMCAAGNKSA-N
MW394.49 g/mol
LogP2.19
Rot. Bonds4

About (3S)-1-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidine-3-carboxylic acid

(3S)-1-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidine-3-carboxylic acid (PubChem CID 119113675) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is (3S)-1-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidine-3-carboxylic acid
PubChem CID119113675
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name(3S)-1-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidine-3-carboxylic acid
SMILESCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C19H26N2O5S/c1-14-5-2-3-12-21(14)27(25,26)17-9-7-15(8-10-17)18(22)20-11-4-6-16(13-20)19(23)24/h7-10,14,16H,2-6,11-13H2,1H3,(H,23,24)/t14?,16-/m0/s1
InChIKeySSHWMNFRXPCNHU-WMCAAGNKSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]-N-phenylpiperidine-3-carboxamide
CID 46662394
[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 8713585
[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 47088517
(2-methylpiperidin-1-yl)-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 631597
(4-aminopiperidin-1-yl)-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
CID 119376603
1-[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]pyrrolidine-3-carboxylic acid
CID 119354632
6-methyl-1-[4-(morpholine-4-carbonyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122104210
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342
1-[4-(tert-butylsulfamoyl)benzoyl]piperidine-3-carboxylic acid
CID 119113729
methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 787656
(3S)-1-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]piperidine-3-carboxylic acid
CID 119173841
N-[1-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidin-4-yl]propane-1-sulfonamide
CID 55655242

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidine-3-carboxylic acid (CID 119113675) is (3S)-1-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidine-3-carboxylic acid is CC1CCCCN1S(=O)(=O)c1ccc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1.
What is the InChIKey of (3S)-1-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidine-3-carboxylic acid?
The InChIKey is SSHWMNFRXPCNHU-WMCAAGNKSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-14-5-2-3-12-21(14)27(25,26)17-9-7-15(8-10-17)18(22)20-11-4-6-16(13-20)19(23)24/h7-10,14,16H,2-6,11-13H2,1H3,(H,23,24)/t14?,16-/m0/s1.
What are the key properties of (3S)-1-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidine-3-carboxylic acid?
(3S)-1-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidine-3-carboxylic acid has a molecular weight of 394.49 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119113675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).