(2S)-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]hexanoic acid

C19H28N2O5S — CID 120614059

IUPAC(2S)-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCCCC2C)cc1)C(=O)O
InChIInChI=1S/C19H28N2O5S/c1-3-4-8-17(19(23)24)20-18(22)15-9-11-16(12-10-15)27(25,26)21-13-6-5-7-14(21)2/h9-12,14,17H,3-8,13H2,1-2H3,(H,20,22)(H,23,24)/t14?,17-/m0/s1
InChIKeyZTXWCCSOMPRTBT-JRZJBTRGSA-N
MW396.51 g/mol
LogP2.62
Rot. Bonds8

About (2S)-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]hexanoic acid

(2S)-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]hexanoic acid (PubChem CID 120614059) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is (2S)-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]hexanoic acid
PubChem CID120614059
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name(2S)-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCCCC2C)cc1)C(=O)O
InChIInChI=1S/C19H28N2O5S/c1-3-4-8-17(19(23)24)20-18(22)15-9-11-16(12-10-15)27(25,26)21-13-6-5-7-14(21)2/h9-12,14,17H,3-8,13H2,1-2H3,(H,20,22)(H,23,24)/t14?,17-/m0/s1
InChIKeyZTXWCCSOMPRTBT-JRZJBTRGSA-N
XLogP2.62
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2-methoxyphenyl)propyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 46436540
2-[[4-(2-carboxypyrrolidin-1-yl)sulfonylbenzoyl]amino]pentanedioic acid
CID 1716
(2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 120615275
N-(1-aminohexan-2-yl)-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 119667944
N-(3-aminopropyl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 119408692
(2S)-2-[(4-propan-2-ylsulfonylbenzoyl)amino]hexanoic acid
CID 120614918
1-[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]cyclopropane-1-carboxylic acid
CID 97337411
N-[(2S)-2-ethoxy-2-phenylethyl]-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 124859057
N-(1-amino-2-methylpropan-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 119524840
N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]pentanamide
CID 17217685
N-[2-(methylamino)propyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 120832996
methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 787656

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]hexanoic acid (CID 120614059) is (2S)-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCCCC2C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]hexanoic acid?
The InChIKey is ZTXWCCSOMPRTBT-JRZJBTRGSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-3-4-8-17(19(23)24)20-18(22)15-9-11-16(12-10-15)27(25,26)21-13-6-5-7-14(21)2/h9-12,14,17H,3-8,13H2,1-2H3,(H,20,22)(H,23,24)/t14?,17-/m0/s1.
What are the key properties of (2S)-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]hexanoic acid?
(2S)-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]hexanoic acid has a molecular weight of 396.51 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]hexanoic acid is sourced from PubChem (CID 120614059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).