(2S)-2-[(2-methoxycarbonylthiophen-3-yl)sulfonylamino]hexanoic acid

C12H17NO6S2 — CID 104934657

IUPAC(2S)-2-[(2-methoxycarbonylthiophen-3-yl)sulfonylamino]hexanoic acid
SMILESCCCC[C@H](NS(=O)(=O)c1ccsc1C(=O)OC)C(=O)O
InChIInChI=1S/C12H17NO6S2/c1-3-4-5-8(11(14)15)13-21(17,18)9-6-7-20-10(9)12(16)19-2/h6-8,13H,3-5H2,1-2H3,(H,14,15)/t8-/m0/s1
InChIKeyOQQBYZDWHRMQIS-QMMMGPOBSA-N
MW335.40 g/mol
LogP1.46
Rot. Bonds8

About (2S)-2-[(2-methoxycarbonylthiophen-3-yl)sulfonylamino]hexanoic acid

(2S)-2-[(2-methoxycarbonylthiophen-3-yl)sulfonylamino]hexanoic acid (PubChem CID 104934657) has the molecular formula C12H17NO6S2 and a molecular weight of 335.40 g/mol. Its IUPAC name is (2S)-2-[(2-methoxycarbonylthiophen-3-yl)sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methoxycarbonylthiophen-3-yl)sulfonylamino]hexanoic acid
PubChem CID104934657
Molecular FormulaC12H17NO6S2
Molecular Weight335.40 g/mol
Exact Mass335.05
IUPAC Name(2S)-2-[(2-methoxycarbonylthiophen-3-yl)sulfonylamino]hexanoic acid
SMILESCCCC[C@H](NS(=O)(=O)c1ccsc1C(=O)OC)C(=O)O
InChIInChI=1S/C12H17NO6S2/c1-3-4-5-8(11(14)15)13-21(17,18)9-6-7-20-10(9)12(16)19-2/h6-8,13H,3-5H2,1-2H3,(H,14,15)/t8-/m0/s1
InChIKeyOQQBYZDWHRMQIS-QMMMGPOBSA-N
XLogP1.46
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-methoxycarbonylthiophen-3-yl)sulfonylamino]pentanoic acid
CID 43631169
methyl 3-[[2-[(1-methoxy-1-oxohexan-2-yl)amino]-2-oxoethyl]sulfamoyl]thiophene-2-carboxylate
CID 3699579
methyl 3-[[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]sulfamoyl]thiophene-2-carboxylate
CID 47034950
3-(hexan-2-ylsulfamoyl)thiophene-2-carboxylic acid
CID 62200209
methyl 3-(3-methylbutan-2-ylsulfamoyl)thiophene-2-carboxylate
CID 78836894
2-hydroxy-3-[(2-methoxycarbonylthiophen-3-yl)sulfonylamino]propanoic acid
CID 66166894
methyl 3-(hexylsulfamoyl)thiophene-2-carboxylate;molecular hydrogen;propane
CID 142506326
methyl 3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)sulfamoyl]thiophene-2-carboxylate
CID 43409814
2-[(2-cyanophenyl)sulfonylamino]hexanoic acid
CID 43386741
methyl 3-(2-ethoxypropanoylsulfamoyl)thiophene-2-carboxylate
CID 71892320
(2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]hexanoic acid
CID 104934669
methyl 3-(2-aminoethylsulfamoyl)thiophene-2-carboxylate
CID 43603472

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methoxycarbonylthiophen-3-yl)sulfonylamino]hexanoic acid?
The IUPAC name of (2S)-2-[(2-methoxycarbonylthiophen-3-yl)sulfonylamino]hexanoic acid (CID 104934657) is (2S)-2-[(2-methoxycarbonylthiophen-3-yl)sulfonylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(2-methoxycarbonylthiophen-3-yl)sulfonylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[(2-methoxycarbonylthiophen-3-yl)sulfonylamino]hexanoic acid is CCCC[C@H](NS(=O)(=O)c1ccsc1C(=O)OC)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methoxycarbonylthiophen-3-yl)sulfonylamino]hexanoic acid?
The InChIKey is OQQBYZDWHRMQIS-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17NO6S2/c1-3-4-5-8(11(14)15)13-21(17,18)9-6-7-20-10(9)12(16)19-2/h6-8,13H,3-5H2,1-2H3,(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2-methoxycarbonylthiophen-3-yl)sulfonylamino]hexanoic acid?
(2S)-2-[(2-methoxycarbonylthiophen-3-yl)sulfonylamino]hexanoic acid has a molecular weight of 335.40 g/mol, XLogP of 1.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methoxycarbonylthiophen-3-yl)sulfonylamino]hexanoic acid is sourced from PubChem (CID 104934657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).