ethyl (3R)-1-[4-[ethyl(propan-2-yl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate

C19H30N2O6S2 — CID 162365444

IUPACethyl (3R)-1-[4-[ethyl(propan-2-yl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC)C(C)C)cc2)C1
InChIInChI=1S/C19H30N2O6S2/c1-5-21(15(3)4)29(25,26)18-11-9-17(10-12-18)28(23,24)20-13-7-8-16(14-20)19(22)27-6-2/h9-12,15-16H,5-8,13-14H2,1-4H3/t16-/m1/s1
InChIKeyRNBDFZMXFQPKLG-MRXNPFEDSA-N
MW446.59 g/mol
LogP2.07
Rot. Bonds8

About ethyl (3R)-1-[4-[ethyl(propan-2-yl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate

ethyl (3R)-1-[4-[ethyl(propan-2-yl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate (PubChem CID 162365444) has the molecular formula C19H30N2O6S2 and a molecular weight of 446.59 g/mol. Its IUPAC name is ethyl (3R)-1-[4-[ethyl(propan-2-yl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[4-[ethyl(propan-2-yl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate
PubChem CID162365444
Molecular FormulaC19H30N2O6S2
Molecular Weight446.59 g/mol
Exact Mass446.15
IUPAC Nameethyl (3R)-1-[4-[ethyl(propan-2-yl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC)C(C)C)cc2)C1
InChIInChI=1S/C19H30N2O6S2/c1-5-21(15(3)4)29(25,26)18-11-9-17(10-12-18)28(23,24)20-13-7-8-16(14-20)19(22)27-6-2/h9-12,15-16H,5-8,13-14H2,1-4H3/t16-/m1/s1
InChIKeyRNBDFZMXFQPKLG-MRXNPFEDSA-N
XLogP2.07
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
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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Related Compounds

ethyl (3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 1174585
Ethyl 1-tosylpiperidine-3-carboxylate
CID 2904514
ethyl (3R)-1-(4-piperidin-1-ylsulfonylphenyl)sulfonylpiperidine-3-carboxylate
CID 162365281
Ethyl 3-[4-(diethylsulfamoyl)phenyl]sulfonyl-3-azabicyclo[3.1.1]heptane-1-carboxylate
CID 162365354
ethyl (3R)-1-[4-(dimethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 162365356
ethyl (3R)-1-[4-(dipropylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 162365376
ethyl (3R)-1-[4-(diethylsulfamoyl)-3-fluorophenyl]sulfonylpiperidine-3-carboxylate
CID 162365456
ethyl (3R)-1-[4-(diethylaminosulfonimidoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 162365464
ethyl (3R,5S)-1-[4-(diethylsulfamoyl)phenyl]sulfonyl-5-hydroxypiperidine-3-carboxylate
CID 166632946
1-(Phenylsulfonyl)piperidine-3-carboxylic acid
CID 2769956
Ethyl 1-(benzylsulfonyl)piperidine-3-carboxylate
CID 654124
Ethyl 1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 3188539

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[4-[ethyl(propan-2-yl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[4-[ethyl(propan-2-yl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate (CID 162365444) is ethyl (3R)-1-[4-[ethyl(propan-2-yl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[4-[ethyl(propan-2-yl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[4-[ethyl(propan-2-yl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC)C(C)C)cc2)C1.
What is the InChIKey of ethyl (3R)-1-[4-[ethyl(propan-2-yl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate?
The InChIKey is RNBDFZMXFQPKLG-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H30N2O6S2/c1-5-21(15(3)4)29(25,26)18-11-9-17(10-12-18)28(23,24)20-13-7-8-16(14-20)19(22)27-6-2/h9-12,15-16H,5-8,13-14H2,1-4H3/t16-/m1/s1.
What are the key properties of ethyl (3R)-1-[4-[ethyl(propan-2-yl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate?
ethyl (3R)-1-[4-[ethyl(propan-2-yl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate has a molecular weight of 446.59 g/mol, XLogP of 2.07, 8 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(propan-2-yl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 162365444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).