methyl 4-methoxy-3-[[1-(thian-4-yl)piperidin-4-yl]methylsulfamoyl]benzoate

C20H30N2O5S2 — CID 91814290

IUPACmethyl 4-methoxy-3-[[1-(thian-4-yl)piperidin-4-yl]methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(OC)c(S(=O)(=O)NCC2CCN(C3CCSCC3)CC2)c1
InChIInChI=1S/C20H30N2O5S2/c1-26-18-4-3-16(20(23)27-2)13-19(18)29(24,25)21-14-15-5-9-22(10-6-15)17-7-11-28-12-8-17/h3-4,13,15,17,21H,5-12,14H2,1-2H3
InChIKeyDRAZUXULNPMEMY-UHFFFAOYSA-N
MW442.60 g/mol
LogP2.37
Rot. Bonds7

About methyl 4-methoxy-3-[[1-(thian-4-yl)piperidin-4-yl]methylsulfamoyl]benzoate

methyl 4-methoxy-3-[[1-(thian-4-yl)piperidin-4-yl]methylsulfamoyl]benzoate (PubChem CID 91814290) has the molecular formula C20H30N2O5S2 and a molecular weight of 442.60 g/mol. Its IUPAC name is methyl 4-methoxy-3-[[1-(thian-4-yl)piperidin-4-yl]methylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-methoxy-3-[[1-(thian-4-yl)piperidin-4-yl]methylsulfamoyl]benzoate
PubChem CID91814290
Molecular FormulaC20H30N2O5S2
Molecular Weight442.60 g/mol
Exact Mass442.16
IUPAC Namemethyl 4-methoxy-3-[[1-(thian-4-yl)piperidin-4-yl]methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(OC)c(S(=O)(=O)NCC2CCN(C3CCSCC3)CC2)c1
InChIInChI=1S/C20H30N2O5S2/c1-26-18-4-3-16(20(23)27-2)13-19(18)29(24,25)21-14-15-5-9-22(10-6-15)17-7-11-28-12-8-17/h3-4,13,15,17,21H,5-12,14H2,1-2H3
InChIKeyDRAZUXULNPMEMY-UHFFFAOYSA-N
XLogP2.37
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-methoxy-3-[[1-(thian-4-yl)piperidin-4-yl]methylsulfamoyl]benzoate with MolForge

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Related Compounds

3-(cyclopropylmethylsulfamoyl)-4-methoxybenzoic acid
CID 28511770
2-methoxy-4,5-dimethyl-N-[[1-[(3R)-thiolan-3-yl]piperidin-4-yl]methyl]benzenesulfonamide
CID 100683378
2-methoxy-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]benzenesulfonamide
CID 121109725
5-bromo-2-methoxy-N-(thian-4-ylmethyl)benzenesulfonamide
CID 115625397
4-methoxy-2-methyl-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]benzenesulfonamide
CID 121109744
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methoxy-5-nitrobenzenesulfonamide
CID 47034019
N-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-methoxy-5-nitrobenzenesulfonamide
CID 52539329
2-methoxy-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]benzenesulfonamide
CID 121109576
3-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzenesulfonamide
CID 91814268
2-ethoxy-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]benzenesulfonamide
CID 91813138
2,4,6-trimethyl-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]benzenesulfonamide
CID 121109738
2-methoxy-5-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 119543843

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-3-[[1-(thian-4-yl)piperidin-4-yl]methylsulfamoyl]benzoate?
The IUPAC name of methyl 4-methoxy-3-[[1-(thian-4-yl)piperidin-4-yl]methylsulfamoyl]benzoate (CID 91814290) is methyl 4-methoxy-3-[[1-(thian-4-yl)piperidin-4-yl]methylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-methoxy-3-[[1-(thian-4-yl)piperidin-4-yl]methylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-methoxy-3-[[1-(thian-4-yl)piperidin-4-yl]methylsulfamoyl]benzoate is COC(=O)c1ccc(OC)c(S(=O)(=O)NCC2CCN(C3CCSCC3)CC2)c1.
What is the InChIKey of methyl 4-methoxy-3-[[1-(thian-4-yl)piperidin-4-yl]methylsulfamoyl]benzoate?
The InChIKey is DRAZUXULNPMEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5S2/c1-26-18-4-3-16(20(23)27-2)13-19(18)29(24,25)21-14-15-5-9-22(10-6-15)17-7-11-28-12-8-17/h3-4,13,15,17,21H,5-12,14H2,1-2H3.
What are the key properties of methyl 4-methoxy-3-[[1-(thian-4-yl)piperidin-4-yl]methylsulfamoyl]benzoate?
methyl 4-methoxy-3-[[1-(thian-4-yl)piperidin-4-yl]methylsulfamoyl]benzoate has a molecular weight of 442.60 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-3-[[1-(thian-4-yl)piperidin-4-yl]methylsulfamoyl]benzoate is sourced from PubChem (CID 91814290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).