2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide

C23H33ClN4O6S3 — CID 91137309

IUPAC2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide
SMILESCS(=O)(=O)C1CCN(C[C@@H]2CCCN2C(=O)CN2CCC[C@H](NS(=O)(=O)C=Cc3ccc(Cl)s3)C2=O)C1
InChIInChI=1S/C23H33ClN4O6S3/c1-36(31,32)19-8-12-26(15-19)14-17-4-2-11-28(17)22(29)16-27-10-3-5-20(23(27)30)25-37(33,34)13-9-18-6-7-21(24)35-18/h6-7,9,13,17,19-20,25H,2-5,8,10-12,14-16H2,1H3/t17-,19?,20-/m0/s1
InChIKeyZHCRIOAUJNPZTF-SPFPWHRZSA-N
MW593.19 g/mol
LogP1.39
Rot. Bonds9

About 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide

2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide (PubChem CID 91137309) has the molecular formula C23H33ClN4O6S3 and a molecular weight of 593.19 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide
PubChem CID91137309
Molecular FormulaC23H33ClN4O6S3
Molecular Weight593.19 g/mol
Exact Mass592.13
IUPAC Name2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide
SMILESCS(=O)(=O)C1CCN(C[C@@H]2CCCN2C(=O)CN2CCC[C@H](NS(=O)(=O)C=Cc3ccc(Cl)s3)C2=O)C1
InChIInChI=1S/C23H33ClN4O6S3/c1-36(31,32)19-8-12-26(15-19)14-17-4-2-11-28(17)22(29)16-27-10-3-5-20(23(27)30)25-37(33,34)13-9-18-6-7-21(24)35-18/h6-7,9,13,17,19-20,25H,2-5,8,10-12,14-16H2,1H3/t17-,19?,20-/m0/s1
InChIKeyZHCRIOAUJNPZTF-SPFPWHRZSA-N
XLogP1.39
TPSA124.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.19
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide (CID 91137309) is 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide is CS(=O)(=O)C1CCN(C[C@@H]2CCCN2C(=O)CN2CCC[C@H](NS(=O)(=O)C=Cc3ccc(Cl)s3)C2=O)C1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide?
The InChIKey is ZHCRIOAUJNPZTF-SPFPWHRZSA-N. The full InChI is InChI=1S/C23H33ClN4O6S3/c1-36(31,32)19-8-12-26(15-19)14-17-4-2-11-28(17)22(29)16-27-10-3-5-20(23(27)30)25-37(33,34)13-9-18-6-7-21(24)35-18/h6-7,9,13,17,19-20,25H,2-5,8,10-12,14-16H2,1H3/t17-,19?,20-/m0/s1.
What are the key properties of 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide?
2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide has a molecular weight of 593.19 g/mol, XLogP of 1.39, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide is sourced from PubChem (CID 91137309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).