(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-(1-hydroxypyrimidin-1-ium-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide

C21H25ClN5O5S2+ — CID 59056121

IUPAC(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-(1-hydroxypyrimidin-1-ium-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide
SMILESO=C1[C@@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCCN1CC(=O)N1CCC[C@H]1c1nccc[n+]1O
InChIInChI=1S/C21H25ClN5O5S2/c22-18-7-6-15(33-18)8-13-34(31,32)24-16-4-1-10-25(21(16)29)14-19(28)26-11-2-5-17(26)20-23-9-3-12-27(20)30/h3,6-9,12-13,16-17,24,30H,1-2,4-5,10-11,14H2/q+1/b13-8+/t16-,17-/m0/s1
InChIKeyVAGINLZMBLLLKS-XRTOLVASSA-N
MW527.05 g/mol
LogP1.57
Rot. Bonds7

About (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-(1-hydroxypyrimidin-1-ium-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide

(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-(1-hydroxypyrimidin-1-ium-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide (PubChem CID 59056121) has the molecular formula C21H25ClN5O5S2+ and a molecular weight of 527.05 g/mol. Its IUPAC name is (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-(1-hydroxypyrimidin-1-ium-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-(1-hydroxypyrimidin-1-ium-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide
PubChem CID59056121
Molecular FormulaC21H25ClN5O5S2+
Molecular Weight527.05 g/mol
Exact Mass526.10
IUPAC Name(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-(1-hydroxypyrimidin-1-ium-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide
SMILESO=C1[C@@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCCN1CC(=O)N1CCC[C@H]1c1nccc[n+]1O
InChIInChI=1S/C21H25ClN5O5S2/c22-18-7-6-15(33-18)8-13-34(31,32)24-16-4-1-10-25(21(16)29)14-19(28)26-11-2-5-17(26)20-23-9-3-12-27(20)30/h3,6-9,12-13,16-17,24,30H,1-2,4-5,10-11,14H2/q+1/b13-8+/t16-,17-/m0/s1
InChIKeyVAGINLZMBLLLKS-XRTOLVASSA-N
XLogP1.57
TPSA123.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.05
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-(1-hydroxypyrimidin-1-ium-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide?
The IUPAC name of (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-(1-hydroxypyrimidin-1-ium-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide (CID 59056121) is (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-(1-hydroxypyrimidin-1-ium-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide.
What is the SMILES notation for (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-(1-hydroxypyrimidin-1-ium-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide?
The canonical SMILES for (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-(1-hydroxypyrimidin-1-ium-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide is O=C1[C@@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCCN1CC(=O)N1CCC[C@H]1c1nccc[n+]1O.
What is the InChIKey of (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-(1-hydroxypyrimidin-1-ium-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide?
The InChIKey is VAGINLZMBLLLKS-XRTOLVASSA-N. The full InChI is InChI=1S/C21H25ClN5O5S2/c22-18-7-6-15(33-18)8-13-34(31,32)24-16-4-1-10-25(21(16)29)14-19(28)26-11-2-5-17(26)20-23-9-3-12-27(20)30/h3,6-9,12-13,16-17,24,30H,1-2,4-5,10-11,14H2/q+1/b13-8+/t16-,17-/m0/s1.
What are the key properties of (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-(1-hydroxypyrimidin-1-ium-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide?
(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-(1-hydroxypyrimidin-1-ium-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide has a molecular weight of 527.05 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-(1-hydroxypyrimidin-1-ium-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide is sourced from PubChem (CID 59056121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).