ethyl 1-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate

C16H22ClNO6S3 — CID 21006662

IUPACethyl 1-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C16H22ClNO6S3/c1-2-24-16(19)11-4-3-7-18(8-11)12-9-26(20,21)10-13(12)27(22,23)15-6-5-14(17)25-15/h5-6,11-13H,2-4,7-10H2,1H3/t11?,12-,13-/m0/s1
InChIKeyNEHKXFVHIPADEP-SPOOISQMSA-N
MW456.01 g/mol
LogP1.62
Rot. Bonds5

About ethyl 1-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate

ethyl 1-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate (PubChem CID 21006662) has the molecular formula C16H22ClNO6S3 and a molecular weight of 456.01 g/mol. Its IUPAC name is ethyl 1-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate
PubChem CID21006662
Molecular FormulaC16H22ClNO6S3
Molecular Weight456.01 g/mol
Exact Mass455.03
IUPAC Nameethyl 1-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C16H22ClNO6S3/c1-2-24-16(19)11-4-3-7-18(8-11)12-9-26(20,21)10-13(12)27(22,23)15-6-5-14(17)25-15/h5-6,11-13H,2-4,7-10H2,1H3/t11?,12-,13-/m0/s1
InChIKeyNEHKXFVHIPADEP-SPOOISQMSA-N
XLogP1.62
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.01
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate
CID 46306905
ethyl 1-[(3R,4S)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]piperidine-4-carboxylate
CID 124654746
ethyl 1-[4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate
CID 74478484
(3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide
CID 21006680
ethyl (3S)-1-[(5-chlorothiophen-2-yl)methyl]piperidine-3-carboxylate
CID 81339175
ethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate
CID 39775349
ethyl 1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate
CID 39775571
ethyl 4-[(5-chlorothiophen-2-yl)sulfonylamino]piperidine-1-carboxylate
CID 2815498
ethyl (3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 1319201
ethyl (3R)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 1319204
ethyl (3R)-1-methylpiperidine-3-carboxylate
CID 736036
ethyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 103100561

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate (CID 21006662) is ethyl 1-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(Cl)s2)C1.
What is the InChIKey of ethyl 1-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate?
The InChIKey is NEHKXFVHIPADEP-SPOOISQMSA-N. The full InChI is InChI=1S/C16H22ClNO6S3/c1-2-24-16(19)11-4-3-7-18(8-11)12-9-26(20,21)10-13(12)27(22,23)15-6-5-14(17)25-15/h5-6,11-13H,2-4,7-10H2,1H3/t11?,12-,13-/m0/s1.
What are the key properties of ethyl 1-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate?
ethyl 1-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate has a molecular weight of 456.01 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate is sourced from PubChem (CID 21006662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).