(2S)-2-[[1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperidin-2-yl]amino]hexanoic acid

C20H32N2O6S — CID 20793848

IUPAC(2S)-2-[[1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperidin-2-yl]amino]hexanoic acid
SMILESCCCC[C@H](NC1CC(C)CCN1S(=O)(=O)c1ccc(OC)c(OC)c1)C(=O)O
InChIInChI=1S/C20H32N2O6S/c1-5-6-7-16(20(23)24)21-19-12-14(2)10-11-22(19)29(25,26)15-8-9-17(27-3)18(13-15)28-4/h8-9,13-14,16,19,21H,5-7,10-12H2,1-4H3,(H,23,24)/t14?,16-,19?/m0/s1
InChIKeyHLBHJJRBCSELKE-RCDNUKIMSA-N
MW428.55 g/mol
LogP2.68
Rot. Bonds10

About (2S)-2-[[1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperidin-2-yl]amino]hexanoic acid

(2S)-2-[[1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperidin-2-yl]amino]hexanoic acid (PubChem CID 20793848) has the molecular formula C20H32N2O6S and a molecular weight of 428.55 g/mol. Its IUPAC name is (2S)-2-[[1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperidin-2-yl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperidin-2-yl]amino]hexanoic acid
PubChem CID20793848
Molecular FormulaC20H32N2O6S
Molecular Weight428.55 g/mol
Exact Mass428.20
IUPAC Name(2S)-2-[[1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperidin-2-yl]amino]hexanoic acid
SMILESCCCC[C@H](NC1CC(C)CCN1S(=O)(=O)c1ccc(OC)c(OC)c1)C(=O)O
InChIInChI=1S/C20H32N2O6S/c1-5-6-7-16(20(23)24)21-19-12-14(2)10-11-22(19)29(25,26)15-8-9-17(27-3)18(13-15)28-4/h8-9,13-14,16,19,21H,5-7,10-12H2,1-4H3,(H,23,24)/t14?,16-,19?/m0/s1
InChIKeyHLBHJJRBCSELKE-RCDNUKIMSA-N
XLogP2.68
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperidin-2-yl]amino]hexanoic acid with MolForge

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Related Compounds

1-(3,4-dimethoxyphenyl)sulfonyl-4-hexanoylpiperazine-2-carboxylic acid
CID 70163415
2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 108789752
2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 108789817
4-(3,4-dimethoxyphenyl)sulfonyl-N-pentan-2-ylpiperazine-1-carboxamide
CID 46486070
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 9435637
(2R,5S)-1,4-bis[(3,4-dimethoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 23654829
(2S)-2-[[(2S)-4-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-oxobutanoyl]amino]hexanoic acid
CID 20649417
N-(2-ethylhexyl)-4-methoxy-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 133164270
1-(3-bromo-4-methoxyphenyl)sulfonyl-2,4-dimethylpiperidine
CID 62330241
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoic acid
CID 2051859
4-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid
CID 108789751
N-butyl-1-(4-methoxy-3-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxamide
CID 60568273

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperidin-2-yl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperidin-2-yl]amino]hexanoic acid (CID 20793848) is (2S)-2-[[1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperidin-2-yl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperidin-2-yl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperidin-2-yl]amino]hexanoic acid is CCCC[C@H](NC1CC(C)CCN1S(=O)(=O)c1ccc(OC)c(OC)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperidin-2-yl]amino]hexanoic acid?
The InChIKey is HLBHJJRBCSELKE-RCDNUKIMSA-N. The full InChI is InChI=1S/C20H32N2O6S/c1-5-6-7-16(20(23)24)21-19-12-14(2)10-11-22(19)29(25,26)15-8-9-17(27-3)18(13-15)28-4/h8-9,13-14,16,19,21H,5-7,10-12H2,1-4H3,(H,23,24)/t14?,16-,19?/m0/s1.
What are the key properties of (2S)-2-[[1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperidin-2-yl]amino]hexanoic acid?
(2S)-2-[[1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperidin-2-yl]amino]hexanoic acid has a molecular weight of 428.55 g/mol, XLogP of 2.68, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperidin-2-yl]amino]hexanoic acid is sourced from PubChem (CID 20793848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).