ethyl (3S)-1-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]piperidine-3-carboxylate

C18H29N3O4S2 — CID 100900733

IUPACethyl (3S)-1-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(S(=O)(=O)NC[C@H](c2cccs2)N2CCCC2)C1
InChIInChI=1S/C18H29N3O4S2/c1-2-25-18(22)15-7-5-11-21(14-15)27(23,24)19-13-16(17-8-6-12-26-17)20-9-3-4-10-20/h6,8,12,15-16,19H,2-5,7,9-11,13-14H2,1H3/t15-,16+/m0/s1
InChIKeyOZLROGAXDOFAQS-JKSUJKDBSA-N
MW415.58 g/mol
LogP1.99
Rot. Bonds8

About ethyl (3S)-1-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]piperidine-3-carboxylate

ethyl (3S)-1-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]piperidine-3-carboxylate (PubChem CID 100900733) has the molecular formula C18H29N3O4S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is ethyl (3S)-1-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]piperidine-3-carboxylate
PubChem CID100900733
Molecular FormulaC18H29N3O4S2
Molecular Weight415.58 g/mol
Exact Mass415.16
IUPAC Nameethyl (3S)-1-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(S(=O)(=O)NC[C@H](c2cccs2)N2CCCC2)C1
InChIInChI=1S/C18H29N3O4S2/c1-2-25-18(22)15-7-5-11-21(14-15)27(23,24)19-13-16(17-8-6-12-26-17)20-9-3-4-10-20/h6,8,12,15-16,19H,2-5,7,9-11,13-14H2,1H3/t15-,16+/m0/s1
InChIKeyOZLROGAXDOFAQS-JKSUJKDBSA-N
XLogP1.99
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (3S)-1-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-(phenylsulfamoyl)piperidine-3-carboxylate
CID 64591199
ethyl 1-(2-hydroxyethylsulfamoyl)piperidine-3-carboxylate
CID 43502024
ethyl 1-(1-aminopropan-2-ylsulfamoyl)piperidine-3-carboxylate
CID 63730934
ethyl 1-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 31943086
ethyl 1-[(2-hydroxy-2-methylbutyl)sulfamoyl]piperidine-3-carboxylate
CID 65112821
ethyl (3R)-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxylate
CID 81318780
ethyl 1-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)piperidine-3-carboxylate
CID 60983709
ethyl (3S)-1-[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]piperidine-3-carboxylate
CID 98490889
ethyl 1-(2-hydroxyphenyl)sulfonylpiperidine-3-carboxylate
CID 81239319
ethyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 81307471
1-methyl-4-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]pyrrole-2-carboxylic acid
CID 129415210
2-methyl-5-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]benzoic acid
CID 129414253

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]piperidine-3-carboxylate (CID 100900733) is ethyl (3S)-1-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(S(=O)(=O)NC[C@H](c2cccs2)N2CCCC2)C1.
What is the InChIKey of ethyl (3S)-1-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]piperidine-3-carboxylate?
The InChIKey is OZLROGAXDOFAQS-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H29N3O4S2/c1-2-25-18(22)15-7-5-11-21(14-15)27(23,24)19-13-16(17-8-6-12-26-17)20-9-3-4-10-20/h6,8,12,15-16,19H,2-5,7,9-11,13-14H2,1H3/t15-,16+/m0/s1.
What are the key properties of ethyl (3S)-1-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]piperidine-3-carboxylate?
ethyl (3S)-1-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]piperidine-3-carboxylate has a molecular weight of 415.58 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]piperidine-3-carboxylate is sourced from PubChem (CID 100900733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).