2-(5-chlorothiophen-2-yl)-N-methyl-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide

C18H26ClN3O5S2 — CID 58677369

IUPAC2-(5-chlorothiophen-2-yl)-N-methyl-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide
SMILESC[C@@H](C(=O)N1CCOCC1)N1CC[C@H](N(C)S(=O)(=O)CCc2ccc(Cl)s2)C1=O
InChIInChI=1S/C18H26ClN3O5S2/c1-13(17(23)21-8-10-27-11-9-21)22-7-5-15(18(22)24)20(2)29(25,26)12-6-14-3-4-16(19)28-14/h3-4,13,15H,5-12H2,1-2H3/t13-,15-/m0/s1
InChIKeyMYJHFLFZMIRTBU-ZFWWWQNUSA-N
MW464.01 g/mol
LogP1.05
Rot. Bonds7

About 2-(5-chlorothiophen-2-yl)-N-methyl-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide

2-(5-chlorothiophen-2-yl)-N-methyl-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide (PubChem CID 58677369) has the molecular formula C18H26ClN3O5S2 and a molecular weight of 464.01 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-methyl-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-N-methyl-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide
PubChem CID58677369
Molecular FormulaC18H26ClN3O5S2
Molecular Weight464.01 g/mol
Exact Mass463.10
IUPAC Name2-(5-chlorothiophen-2-yl)-N-methyl-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide
SMILESC[C@@H](C(=O)N1CCOCC1)N1CC[C@H](N(C)S(=O)(=O)CCc2ccc(Cl)s2)C1=O
InChIInChI=1S/C18H26ClN3O5S2/c1-13(17(23)21-8-10-27-11-9-21)22-7-5-15(18(22)24)20(2)29(25,26)12-6-14-3-4-16(19)28-14/h3-4,13,15H,5-12H2,1-2H3/t13-,15-/m0/s1
InChIKeyMYJHFLFZMIRTBU-ZFWWWQNUSA-N
XLogP1.05
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-methyl-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-methyl-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide (CID 58677369) is 2-(5-chlorothiophen-2-yl)-N-methyl-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-methyl-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-methyl-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide is C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](N(C)S(=O)(=O)CCc2ccc(Cl)s2)C1=O.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-methyl-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide?
The InChIKey is MYJHFLFZMIRTBU-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H26ClN3O5S2/c1-13(17(23)21-8-10-27-11-9-21)22-7-5-15(18(22)24)20(2)29(25,26)12-6-14-3-4-16(19)28-14/h3-4,13,15H,5-12H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of 2-(5-chlorothiophen-2-yl)-N-methyl-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide?
2-(5-chlorothiophen-2-yl)-N-methyl-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 464.01 g/mol, XLogP of 1.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-N-methyl-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 58677369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).