(2S,3S)-2-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidine-3-carboxylic acid

C16H23NO5S — CID 122105016

IUPAC(2S,3S)-2-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)cc1
InChIInChI=1S/C16H23NO5S/c1-11(2)22-13-6-8-14(9-7-13)23(20,21)17-10-4-5-15(12(17)3)16(18)19/h6-9,11-12,15H,4-5,10H2,1-3H3,(H,18,19)/t12-,15-/m0/s1
InChIKeyBLLZQHSWDVIDKP-WFASDCNBSA-N
MW341.43 g/mol
LogP2.35
Rot. Bonds5

About (2S,3S)-2-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidine-3-carboxylic acid

(2S,3S)-2-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 122105016) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is (2S,3S)-2-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID122105016
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name(2S,3S)-2-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)cc1
InChIInChI=1S/C16H23NO5S/c1-11(2)22-13-6-8-14(9-7-13)23(20,21)17-10-4-5-15(12(17)3)16(18)19/h6-9,11-12,15H,4-5,10H2,1-3H3,(H,18,19)/t12-,15-/m0/s1
InChIKeyBLLZQHSWDVIDKP-WFASDCNBSA-N
XLogP2.35
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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)-2-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105350
1-[(4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-2-yl]ethanone
CID 90444401
4-acetyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid
CID 90713030
1-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yloxyphenyl)pyrrolidine-2-carboxamide
CID 132667017
(2R,3R)-1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105070
(2S,3S)-2-methyl-1-(1-propan-2-ylindazol-5-yl)sulfonylpiperidine-3-carboxylic acid
CID 122105085
(2S,3S)-1-[3-(methoxymethyl)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105060
(2S,3S)-2-methyl-1-(3-propanoylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105236
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidine-3-carboxylic acid (CID 122105016) is (2S,3S)-2-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidine-3-carboxylic acid is CC(C)Oc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)cc1.
What is the InChIKey of (2S,3S)-2-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is BLLZQHSWDVIDKP-WFASDCNBSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-11(2)22-13-6-8-14(9-7-13)23(20,21)17-10-4-5-15(12(17)3)16(18)19/h6-9,11-12,15H,4-5,10H2,1-3H3,(H,18,19)/t12-,15-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidine-3-carboxylic acid?
(2S,3S)-2-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 341.43 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).