methyl 3-[methyl-[(1S)-1-thiophen-2-ylethyl]sulfamoyl]benzoate

C15H17NO4S2 — CID 31769683

IUPACmethyl 3-[methyl-[(1S)-1-thiophen-2-ylethyl]sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N(C)[C@@H](C)c2cccs2)c1
InChIInChI=1S/C15H17NO4S2/c1-11(14-8-5-9-21-14)16(2)22(18,19)13-7-4-6-12(10-13)15(17)20-3/h4-11H,1-3H3/t11-/m0/s1
InChIKeyPQUMBZZAMBGZCV-NSHDSACASA-N
MW339.44 g/mol
LogP2.92
Rot. Bonds5

About methyl 3-[methyl-[(1S)-1-thiophen-2-ylethyl]sulfamoyl]benzoate

methyl 3-[methyl-[(1S)-1-thiophen-2-ylethyl]sulfamoyl]benzoate (PubChem CID 31769683) has the molecular formula C15H17NO4S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is methyl 3-[methyl-[(1S)-1-thiophen-2-ylethyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[methyl-[(1S)-1-thiophen-2-ylethyl]sulfamoyl]benzoate
PubChem CID31769683
Molecular FormulaC15H17NO4S2
Molecular Weight339.44 g/mol
Exact Mass339.06
IUPAC Namemethyl 3-[methyl-[(1S)-1-thiophen-2-ylethyl]sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N(C)[C@@H](C)c2cccs2)c1
InChIInChI=1S/C15H17NO4S2/c1-11(14-8-5-9-21-14)16(2)22(18,19)13-7-4-6-12(10-13)15(17)20-3/h4-11H,1-3H3/t11-/m0/s1
InChIKeyPQUMBZZAMBGZCV-NSHDSACASA-N
XLogP2.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 3-[2-hydroxypropyl(methyl)sulfamoyl]benzoate
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methyl 3-[[(4-fluorophenyl)-thiophen-2-ylmethyl]sulfamoyl]benzoate
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CID 70265363
CID 70265363
methyl N-methyl-N-(1-thiophen-2-ylethyl)carbamate
CID 115575425
methyl 3-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-[(1S)-1-thiophen-2-ylethyl]sulfamoyl]benzoate?
The IUPAC name of methyl 3-[methyl-[(1S)-1-thiophen-2-ylethyl]sulfamoyl]benzoate (CID 31769683) is methyl 3-[methyl-[(1S)-1-thiophen-2-ylethyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[methyl-[(1S)-1-thiophen-2-ylethyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 3-[methyl-[(1S)-1-thiophen-2-ylethyl]sulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)N(C)[C@@H](C)c2cccs2)c1.
What is the InChIKey of methyl 3-[methyl-[(1S)-1-thiophen-2-ylethyl]sulfamoyl]benzoate?
The InChIKey is PQUMBZZAMBGZCV-NSHDSACASA-N. The full InChI is InChI=1S/C15H17NO4S2/c1-11(14-8-5-9-21-14)16(2)22(18,19)13-7-4-6-12(10-13)15(17)20-3/h4-11H,1-3H3/t11-/m0/s1.
What are the key properties of methyl 3-[methyl-[(1S)-1-thiophen-2-ylethyl]sulfamoyl]benzoate?
methyl 3-[methyl-[(1S)-1-thiophen-2-ylethyl]sulfamoyl]benzoate has a molecular weight of 339.44 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-[(1S)-1-thiophen-2-ylethyl]sulfamoyl]benzoate is sourced from PubChem (CID 31769683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).