benzyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate

C16H16ClNO4S2 — CID 3866320

IUPACbenzyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)C1CCCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C16H16ClNO4S2/c17-14-8-9-15(23-14)24(20,21)18-10-4-7-13(18)16(19)22-11-12-5-2-1-3-6-12/h1-3,5-6,8-9,13H,4,7,10-11H2
InChIKeyGBBAAWWGJBEPII-UHFFFAOYSA-N
MW385.89 g/mol
LogP3.30
Rot. Bonds5

About benzyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate

benzyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 3866320) has the molecular formula C16H16ClNO4S2 and a molecular weight of 385.89 g/mol. Its IUPAC name is benzyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
PubChem CID3866320
Molecular FormulaC16H16ClNO4S2
Molecular Weight385.89 g/mol
Exact Mass385.02
IUPAC Namebenzyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)C1CCCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C16H16ClNO4S2/c17-14-8-9-15(23-14)24(20,21)18-10-4-7-13(18)16(19)22-11-12-5-2-1-3-6-12/h1-3,5-6,8-9,13H,4,7,10-11H2
InChIKeyGBBAAWWGJBEPII-UHFFFAOYSA-N
XLogP3.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.89
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyanomethyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
CID 42938484
(5-methoxycarbonylfuran-2-yl)methyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
CID 43043763
benzyl 1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 4984288
(4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18281212
(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 7614870
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 7614869
1-(5-chlorothiophen-2-yl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 16830926
(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
CID 7063076
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-methyl-N-phenylpyrrolidine-2-carboxamide
CID 51648857
[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 16801813
(2S)-N-[[4-[(2-chlorophenoxy)methyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 118413784
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 118467207

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of benzyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate (CID 3866320) is benzyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate is O=C(OCc1ccccc1)C1CCCN1S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of benzyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is GBBAAWWGJBEPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4S2/c17-14-8-9-15(23-14)24(20,21)18-10-4-7-13(18)16(19)22-11-12-5-2-1-3-6-12/h1-3,5-6,8-9,13H,4,7,10-11H2.
What are the key properties of benzyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate?
benzyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 385.89 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 3866320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).