(2S,3S)-1-(5-acetamido-2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid

C16H22N2O6S — CID 122105411

IUPAC(2S,3S)-1-(5-acetamido-2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
SMILESCOc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCC[C@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C16H22N2O6S/c1-10-13(16(20)21)5-4-8-18(10)25(22,23)15-9-12(17-11(2)19)6-7-14(15)24-3/h6-7,9-10,13H,4-5,8H2,1-3H3,(H,17,19)(H,20,21)/t10-,13-/m0/s1
InChIKeyCRTWTELZBUQAMV-GWCFXTLKSA-N
MW370.43 g/mol
LogP1.53
Rot. Bonds5

About (2S,3S)-1-(5-acetamido-2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid

(2S,3S)-1-(5-acetamido-2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid (PubChem CID 122105411) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is (2S,3S)-1-(5-acetamido-2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-(5-acetamido-2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
PubChem CID122105411
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Name(2S,3S)-1-(5-acetamido-2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
SMILESCOc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCC[C@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C16H22N2O6S/c1-10-13(16(20)21)5-4-8-18(10)25(22,23)15-9-12(17-11(2)19)6-7-14(15)24-3/h6-7,9-10,13H,4-5,8H2,1-3H3,(H,17,19)(H,20,21)/t10-,13-/m0/s1
InChIKeyCRTWTELZBUQAMV-GWCFXTLKSA-N
XLogP1.53
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-1-(2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105449
N-(4-acetamidophenyl)-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 41101385
(2S,3S)-2-methyl-1-(2,4,6-trimethoxyphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122104930
(2S,3S)-1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105195
(2R,3R)-1-[5-chloro-2-(difluoromethoxy)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104707
(2R,3R)-2-methyl-1-(2,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105323
(2R,3R)-1-(2,5-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105470
N-(3-acetamido-4-fluorophenyl)-4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 24656097
(2R,3R)-1-(2-aminophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104966
N-[3-[cyclohexyl(methyl)sulfamoyl]-4-methoxyphenyl]acetamide
CID 17402561
(3S)-N-(4-acetamidophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302817
1-(cyclopropanecarbonyl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 55630523

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(5-acetamido-2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-(5-acetamido-2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid (CID 122105411) is (2S,3S)-1-(5-acetamido-2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-(5-acetamido-2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-(5-acetamido-2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid is COc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCC[C@H](C(=O)O)[C@@H]1C.
What is the InChIKey of (2S,3S)-1-(5-acetamido-2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The InChIKey is CRTWTELZBUQAMV-GWCFXTLKSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-10-13(16(20)21)5-4-8-18(10)25(22,23)15-9-12(17-11(2)19)6-7-14(15)24-3/h6-7,9-10,13H,4-5,8H2,1-3H3,(H,17,19)(H,20,21)/t10-,13-/m0/s1.
What are the key properties of (2S,3S)-1-(5-acetamido-2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
(2S,3S)-1-(5-acetamido-2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid has a molecular weight of 370.43 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(5-acetamido-2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).