ethyl (3R)-1-[4-[ethyl(propyl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate

C19H30N2O6S2 — CID 166629387

IUPACethyl (3R)-1-[4-[ethyl(propyl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)OCC)C2)cc1
InChIInChI=1S/C19H30N2O6S2/c1-4-13-20(5-2)28(23,24)17-9-11-18(12-10-17)29(25,26)21-14-7-8-16(15-21)19(22)27-6-3/h9-12,16H,4-8,13-15H2,1-3H3/t16-/m1/s1
InChIKeyZBJJCCRBLHVTRD-MRXNPFEDSA-N
MW446.59 g/mol
LogP2.07
Rot. Bonds9

About ethyl (3R)-1-[4-[ethyl(propyl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate

ethyl (3R)-1-[4-[ethyl(propyl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate (PubChem CID 166629387) has the molecular formula C19H30N2O6S2 and a molecular weight of 446.59 g/mol. Its IUPAC name is ethyl (3R)-1-[4-[ethyl(propyl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[4-[ethyl(propyl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate
PubChem CID166629387
Molecular FormulaC19H30N2O6S2
Molecular Weight446.59 g/mol
Exact Mass446.15
IUPAC Nameethyl (3R)-1-[4-[ethyl(propyl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)OCC)C2)cc1
InChIInChI=1S/C19H30N2O6S2/c1-4-13-20(5-2)28(23,24)17-9-11-18(12-10-17)29(25,26)21-14-7-8-16(15-21)19(22)27-6-3/h9-12,16H,4-8,13-15H2,1-3H3/t16-/m1/s1
InChIKeyZBJJCCRBLHVTRD-MRXNPFEDSA-N
XLogP2.07
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[4-[ethyl(propyl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[4-[ethyl(propyl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate (CID 166629387) is ethyl (3R)-1-[4-[ethyl(propyl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[4-[ethyl(propyl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[4-[ethyl(propyl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate is CCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)OCC)C2)cc1.
What is the InChIKey of ethyl (3R)-1-[4-[ethyl(propyl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate?
The InChIKey is ZBJJCCRBLHVTRD-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H30N2O6S2/c1-4-13-20(5-2)28(23,24)17-9-11-18(12-10-17)29(25,26)21-14-7-8-16(15-21)19(22)27-6-3/h9-12,16H,4-8,13-15H2,1-3H3/t16-/m1/s1.
What are the key properties of ethyl (3R)-1-[4-[ethyl(propyl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate?
ethyl (3R)-1-[4-[ethyl(propyl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate has a molecular weight of 446.59 g/mol, XLogP of 2.07, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[4-[ethyl(propyl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 166629387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).