5-chloro-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-N-(2-oxobutyl)-1-benzothiophene-2-sulfonamide

C23H28ClN3O6S2 — CID 69058926

IUPAC5-chloro-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-N-(2-oxobutyl)-1-benzothiophene-2-sulfonamide
SMILESCCC(=O)CN([C@H]1CCN([C@@H](C)C(=O)N2CCOCC2)C1=O)S(=O)(=O)c1cc2cc(Cl)ccc2s1
InChIInChI=1S/C23H28ClN3O6S2/c1-3-18(28)14-27(35(31,32)21-13-16-12-17(24)4-5-20(16)34-21)19-6-7-26(23(19)30)15(2)22(29)25-8-10-33-11-9-25/h4-5,12-13,15,19H,3,6-11,14H2,1-2H3/t15-,19-/m0/s1
InChIKeyJTWGGGJPQNNLAK-KXBFYZLASA-N
MW542.08 g/mol
LogP2.37
Rot. Bonds8

About 5-chloro-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-N-(2-oxobutyl)-1-benzothiophene-2-sulfonamide

5-chloro-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-N-(2-oxobutyl)-1-benzothiophene-2-sulfonamide (PubChem CID 69058926) has the molecular formula C23H28ClN3O6S2 and a molecular weight of 542.08 g/mol. Its IUPAC name is 5-chloro-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-N-(2-oxobutyl)-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-N-(2-oxobutyl)-1-benzothiophene-2-sulfonamide
PubChem CID69058926
Molecular FormulaC23H28ClN3O6S2
Molecular Weight542.08 g/mol
Exact Mass541.11
IUPAC Name5-chloro-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-N-(2-oxobutyl)-1-benzothiophene-2-sulfonamide
SMILESCCC(=O)CN([C@H]1CCN([C@@H](C)C(=O)N2CCOCC2)C1=O)S(=O)(=O)c1cc2cc(Cl)ccc2s1
InChIInChI=1S/C23H28ClN3O6S2/c1-3-18(28)14-27(35(31,32)21-13-16-12-17(24)4-5-20(16)34-21)19-6-7-26(23(19)30)15(2)22(29)25-8-10-33-11-9-25/h4-5,12-13,15,19H,3,6-11,14H2,1-2H3/t15-,19-/m0/s1
InChIKeyJTWGGGJPQNNLAK-KXBFYZLASA-N
XLogP2.37
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.08
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 69329785
5-chloro-N-[(3S)-1-(1-morpholin-4-yl-1-oxopropan-2-yl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 138692922
6-chloro-N-(cyanomethyl)-N-[1-(1-morpholin-4-yl-1-oxopropan-2-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 22017239
6-chloro-N-(furan-2-ylmethyl)-N-[1-(1-morpholin-4-yl-1-oxopropan-2-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 22017226
6-chloro-N-(furan-2-ylmethyl)-N-[1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 91500940
2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3R)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]amino]acetic acid
CID 10279694
6-chloro-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 69329611
6-chloro-N-methyl-N-[1-[(2R)-1-[(3S)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-1-sulfonamide
CID 10117344
2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3R)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetamide
CID 10144418
5-(5-chlorothiophen-2-yl)-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]thiophene-2-sulfonamide
CID 10233123
2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3R)-1-[(2S)-1-(3,5-dimethylmorpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetamide
CID 10143974
6-chloro-N-methyl-N-[(3R)-2-oxo-1-(1-oxo-1-piperidin-1-ylpropan-2-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 69331766

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-N-(2-oxobutyl)-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-N-(2-oxobutyl)-1-benzothiophene-2-sulfonamide (CID 69058926) is 5-chloro-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-N-(2-oxobutyl)-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-N-(2-oxobutyl)-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-N-(2-oxobutyl)-1-benzothiophene-2-sulfonamide is CCC(=O)CN([C@H]1CCN([C@@H](C)C(=O)N2CCOCC2)C1=O)S(=O)(=O)c1cc2cc(Cl)ccc2s1.
What is the InChIKey of 5-chloro-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-N-(2-oxobutyl)-1-benzothiophene-2-sulfonamide?
The InChIKey is JTWGGGJPQNNLAK-KXBFYZLASA-N. The full InChI is InChI=1S/C23H28ClN3O6S2/c1-3-18(28)14-27(35(31,32)21-13-16-12-17(24)4-5-20(16)34-21)19-6-7-26(23(19)30)15(2)22(29)25-8-10-33-11-9-25/h4-5,12-13,15,19H,3,6-11,14H2,1-2H3/t15-,19-/m0/s1.
What are the key properties of 5-chloro-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-N-(2-oxobutyl)-1-benzothiophene-2-sulfonamide?
5-chloro-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-N-(2-oxobutyl)-1-benzothiophene-2-sulfonamide has a molecular weight of 542.08 g/mol, XLogP of 2.37, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-N-(2-oxobutyl)-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 69058926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).