1-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]piperidine-4-carboxylic acid

C23H23F3N2O5S2 — CID 46220531

IUPAC1-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]piperidine-4-carboxylic acid
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)N2CCC(C(=O)O)CC2)sc2ccccc12
InChIInChI=1S/C23H23F3N2O5S2/c1-15-19-4-2-3-5-20(19)34-21(15)28(14-16-6-8-18(9-7-16)33-23(24,25)26)35(31,32)27-12-10-17(11-13-27)22(29)30/h2-9,17H,10-14H2,1H3,(H,29,30)
InChIKeyJTXBWLDKRJIHLE-UHFFFAOYSA-N
MW528.57 g/mol
LogP5.16
Rot. Bonds7

About 1-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]piperidine-4-carboxylic acid

1-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]piperidine-4-carboxylic acid (PubChem CID 46220531) has the molecular formula C23H23F3N2O5S2 and a molecular weight of 528.57 g/mol. Its IUPAC name is 1-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]piperidine-4-carboxylic acid
PubChem CID46220531
Molecular FormulaC23H23F3N2O5S2
Molecular Weight528.57 g/mol
Exact Mass528.10
IUPAC Name1-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]piperidine-4-carboxylic acid
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)N2CCC(C(=O)O)CC2)sc2ccccc12
InChIInChI=1S/C23H23F3N2O5S2/c1-15-19-4-2-3-5-20(19)34-21(15)28(14-16-6-8-18(9-7-16)33-23(24,25)26)35(31,32)27-12-10-17(11-13-27)22(29)30/h2-9,17H,10-14H2,1H3,(H,29,30)
InChIKeyJTXBWLDKRJIHLE-UHFFFAOYSA-N
XLogP5.16
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.57
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]piperidine-4-carboxylic acid (CID 46220531) is 1-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]piperidine-4-carboxylic acid is Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)N2CCC(C(=O)O)CC2)sc2ccccc12.
What is the InChIKey of 1-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]piperidine-4-carboxylic acid?
The InChIKey is JTXBWLDKRJIHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O5S2/c1-15-19-4-2-3-5-20(19)34-21(15)28(14-16-6-8-18(9-7-16)33-23(24,25)26)35(31,32)27-12-10-17(11-13-27)22(29)30/h2-9,17H,10-14H2,1H3,(H,29,30).
What are the key properties of 1-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]piperidine-4-carboxylic acid?
1-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]piperidine-4-carboxylic acid has a molecular weight of 528.57 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 46220531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).