methyl 3-(hexylsulfamoyl)thiophene-2-carboxylate;molecular hydrogen;propane

C15H29NO4S2 — CID 142506326

IUPACmethyl 3-(hexylsulfamoyl)thiophene-2-carboxylate;molecular hydrogen;propane
SMILESCCC.CCCCCCNS(=O)(=O)c1ccsc1C(=O)OC.[H][H]
InChIInChI=1S/C12H19NO4S2.C3H8.H2/c1-3-4-5-6-8-13-19(15,16)10-7-9-18-11(10)12(14)17-2;1-3-2;/h7,9,13H,3-6,8H2,1-2H3;3H2,1-2H3;1H
InChIKeyIQUAFMXBHMWCFQ-UHFFFAOYSA-N
MW351.53 g/mol
LogP4.06
Rot. Bonds8

About methyl 3-(hexylsulfamoyl)thiophene-2-carboxylate;molecular hydrogen;propane

methyl 3-(hexylsulfamoyl)thiophene-2-carboxylate;molecular hydrogen;propane (PubChem CID 142506326) has the molecular formula C15H29NO4S2 and a molecular weight of 351.53 g/mol. Its IUPAC name is methyl 3-(hexylsulfamoyl)thiophene-2-carboxylate;molecular hydrogen;propane.

Molecular Properties

Compound Namemethyl 3-(hexylsulfamoyl)thiophene-2-carboxylate;molecular hydrogen;propane
PubChem CID142506326
Molecular FormulaC15H29NO4S2
Molecular Weight351.53 g/mol
Exact Mass351.15
IUPAC Namemethyl 3-(hexylsulfamoyl)thiophene-2-carboxylate;molecular hydrogen;propane
SMILESCCC.CCCCCCNS(=O)(=O)c1ccsc1C(=O)OC.[H][H]
InChIInChI=1S/C12H19NO4S2.C3H8.H2/c1-3-4-5-6-8-13-19(15,16)10-7-9-18-11(10)12(14)17-2;1-3-2;/h7,9,13H,3-6,8H2,1-2H3;3H2,1-2H3;1H
InChIKeyIQUAFMXBHMWCFQ-UHFFFAOYSA-N
XLogP4.06
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.53
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3-aminopropylsulfamoyl)thiophene-2-carboxylate
CID 43605768
methyl 3-(2-aminoethylsulfamoyl)thiophene-2-carboxylate
CID 43603472
3-(butylsulfamoyl)thiophene-2-carboxylic acid
CID 17221125
methyl 3-[3-(N-methylanilino)propylsulfamoyl]thiophene-2-carboxylate
CID 3761777
methyl 3-[[2-[(1-methoxy-1-oxohexan-2-yl)amino]-2-oxoethyl]sulfamoyl]thiophene-2-carboxylate
CID 3699579
(2S)-2-[(2-methoxycarbonylthiophen-3-yl)sulfonylamino]hexanoic acid
CID 104934657
2-hydroxy-3-[(2-methoxycarbonylthiophen-3-yl)sulfonylamino]propanoic acid
CID 66166894
3-(5-hydroxypentylsulfamoyl)thiophene-2-carboxylic acid
CID 107316565
methyl 3-(2-ethoxypropanoylsulfamoyl)thiophene-2-carboxylate
CID 71892320
2-[(2-methoxycarbonylthiophen-3-yl)sulfonylamino]pentanoic acid
CID 43631169
methyl 3-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]thiophene-2-carboxylate
CID 55488459
methyl 5-bromo-4-(pentylsulfamoyl)thiophene-2-carboxylate
CID 37476569

Frequently Asked Questions

What is the IUPAC name of methyl 3-(hexylsulfamoyl)thiophene-2-carboxylate;molecular hydrogen;propane?
The IUPAC name of methyl 3-(hexylsulfamoyl)thiophene-2-carboxylate;molecular hydrogen;propane (CID 142506326) is methyl 3-(hexylsulfamoyl)thiophene-2-carboxylate;molecular hydrogen;propane.
What is the SMILES notation for methyl 3-(hexylsulfamoyl)thiophene-2-carboxylate;molecular hydrogen;propane?
The canonical SMILES for methyl 3-(hexylsulfamoyl)thiophene-2-carboxylate;molecular hydrogen;propane is CCC.CCCCCCNS(=O)(=O)c1ccsc1C(=O)OC.[H][H].
What is the InChIKey of methyl 3-(hexylsulfamoyl)thiophene-2-carboxylate;molecular hydrogen;propane?
The InChIKey is IQUAFMXBHMWCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S2.C3H8.H2/c1-3-4-5-6-8-13-19(15,16)10-7-9-18-11(10)12(14)17-2;1-3-2;/h7,9,13H,3-6,8H2,1-2H3;3H2,1-2H3;1H.
What are the key properties of methyl 3-(hexylsulfamoyl)thiophene-2-carboxylate;molecular hydrogen;propane?
methyl 3-(hexylsulfamoyl)thiophene-2-carboxylate;molecular hydrogen;propane has a molecular weight of 351.53 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(hexylsulfamoyl)thiophene-2-carboxylate;molecular hydrogen;propane is sourced from PubChem (CID 142506326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).