methyl 3-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]-4-propan-2-ylsulfonylthiophene-2-carboxylate

C25H36N2O6S3 — CID 68954167

IUPACmethyl 3-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]-4-propan-2-ylsulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(S(=O)(=O)C(C)C)c1S(=O)(=O)Nc1ccccc1CN[C@@H](C)CC1CCCCC1
InChIInChI=1S/C25H36N2O6S3/c1-17(2)35(29,30)22-16-34-23(25(28)33-4)24(22)36(31,32)27-21-13-9-8-12-20(21)15-26-18(3)14-19-10-6-5-7-11-19/h8-9,12-13,16-19,26-27H,5-7,10-11,14-15H2,1-4H3/t18-/m0/s1
InChIKeyOUMFCGPSDKMYSG-SFHVURJKSA-N
MW556.77 g/mol
LogP4.97
Rot. Bonds11

About methyl 3-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]-4-propan-2-ylsulfonylthiophene-2-carboxylate

methyl 3-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]-4-propan-2-ylsulfonylthiophene-2-carboxylate (PubChem CID 68954167) has the molecular formula C25H36N2O6S3 and a molecular weight of 556.77 g/mol. Its IUPAC name is methyl 3-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]-4-propan-2-ylsulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]-4-propan-2-ylsulfonylthiophene-2-carboxylate
PubChem CID68954167
Molecular FormulaC25H36N2O6S3
Molecular Weight556.77 g/mol
Exact Mass556.17
IUPAC Namemethyl 3-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]-4-propan-2-ylsulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(S(=O)(=O)C(C)C)c1S(=O)(=O)Nc1ccccc1CN[C@@H](C)CC1CCCCC1
InChIInChI=1S/C25H36N2O6S3/c1-17(2)35(29,30)22-16-34-23(25(28)33-4)24(22)36(31,32)27-21-13-9-8-12-20(21)15-26-18(3)14-19-10-6-5-7-11-19/h8-9,12-13,16-19,26-27H,5-7,10-11,14-15H2,1-4H3/t18-/m0/s1
InChIKeyOUMFCGPSDKMYSG-SFHVURJKSA-N
XLogP4.97
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.77
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]-4-propan-2-ylsulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]-4-propan-2-ylsulfonylthiophene-2-carboxylate (CID 68954167) is methyl 3-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]-4-propan-2-ylsulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]-4-propan-2-ylsulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]-4-propan-2-ylsulfonylthiophene-2-carboxylate is COC(=O)c1scc(S(=O)(=O)C(C)C)c1S(=O)(=O)Nc1ccccc1CN[C@@H](C)CC1CCCCC1.
What is the InChIKey of methyl 3-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]-4-propan-2-ylsulfonylthiophene-2-carboxylate?
The InChIKey is OUMFCGPSDKMYSG-SFHVURJKSA-N. The full InChI is InChI=1S/C25H36N2O6S3/c1-17(2)35(29,30)22-16-34-23(25(28)33-4)24(22)36(31,32)27-21-13-9-8-12-20(21)15-26-18(3)14-19-10-6-5-7-11-19/h8-9,12-13,16-19,26-27H,5-7,10-11,14-15H2,1-4H3/t18-/m0/s1.
What are the key properties of methyl 3-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]-4-propan-2-ylsulfonylthiophene-2-carboxylate?
methyl 3-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]-4-propan-2-ylsulfonylthiophene-2-carboxylate has a molecular weight of 556.77 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]-4-propan-2-ylsulfonylthiophene-2-carboxylate is sourced from PubChem (CID 68954167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).