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

C18H29N3O5S2 — CID 162365464

IUPACethyl (3R)-1-[4-(diethylaminosulfonimidoyl)phenyl]sulfonylpiperidine-3-carboxylate
SMILES[H]N=S(=O)(c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)OCC)C2)cc1)N(CC)CC
InChIInChI=1S/C18H29N3O5S2/c1-4-20(5-2)27(19,23)16-9-11-17(12-10-16)28(24,25)21-13-7-8-15(14-21)18(22)26-6-3/h9-12,15,19H,4-8,13-14H2,1-3H3/t15-,27?/m1/s1
InChIKeyFVCVMDWOGUTCMU-ZCAHASCXSA-N
MW431.58 g/mol
LogP2.31
Rot. Bonds8

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

ethyl (3R)-1-[4-(diethylaminosulfonimidoyl)phenyl]sulfonylpiperidine-3-carboxylate (PubChem CID 162365464) has the molecular formula C18H29N3O5S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is ethyl (3R)-1-[4-(diethylaminosulfonimidoyl)phenyl]sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[4-(diethylaminosulfonimidoyl)phenyl]sulfonylpiperidine-3-carboxylate
PubChem CID162365464
Molecular FormulaC18H29N3O5S2
Molecular Weight431.58 g/mol
Exact Mass431.15
IUPAC Nameethyl (3R)-1-[4-(diethylaminosulfonimidoyl)phenyl]sulfonylpiperidine-3-carboxylate
SMILES[H]N=S(=O)(c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)OCC)C2)cc1)N(CC)CC
InChIInChI=1S/C18H29N3O5S2/c1-4-20(5-2)27(19,23)16-9-11-17(12-10-16)28(24,25)21-13-7-8-15(14-21)18(22)26-6-3/h9-12,15,19H,4-8,13-14H2,1-3H3/t15-,27?/m1/s1
InChIKeyFVCVMDWOGUTCMU-ZCAHASCXSA-N
XLogP2.31
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 52.31
H-Bond Donors ≤ 51
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-[ethyl(propan-2-yl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 162365444
ethyl (3R)-1-[4-(diethylsulfamoyl)-3-fluorophenyl]sulfonylpiperidine-3-carboxylate
CID 162365456
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-(diethylaminosulfonimidoyl)phenyl]sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[4-(diethylaminosulfonimidoyl)phenyl]sulfonylpiperidine-3-carboxylate (CID 162365464) is ethyl (3R)-1-[4-(diethylaminosulfonimidoyl)phenyl]sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[4-(diethylaminosulfonimidoyl)phenyl]sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[4-(diethylaminosulfonimidoyl)phenyl]sulfonylpiperidine-3-carboxylate is [H]N=S(=O)(c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)OCC)C2)cc1)N(CC)CC.
What is the InChIKey of ethyl (3R)-1-[4-(diethylaminosulfonimidoyl)phenyl]sulfonylpiperidine-3-carboxylate?
The InChIKey is FVCVMDWOGUTCMU-ZCAHASCXSA-N. The full InChI is InChI=1S/C18H29N3O5S2/c1-4-20(5-2)27(19,23)16-9-11-17(12-10-16)28(24,25)21-13-7-8-15(14-21)18(22)26-6-3/h9-12,15,19H,4-8,13-14H2,1-3H3/t15-,27?/m1/s1.
What are the key properties of ethyl (3R)-1-[4-(diethylaminosulfonimidoyl)phenyl]sulfonylpiperidine-3-carboxylate?
ethyl (3R)-1-[4-(diethylaminosulfonimidoyl)phenyl]sulfonylpiperidine-3-carboxylate has a molecular weight of 431.58 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[4-(diethylaminosulfonimidoyl)phenyl]sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 162365464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).