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

C28H37ClN4O5S2 — CID 69329785

IUPAC5-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
SMILESCCC(=O)CN([C@H]1CCN([C@@H](C)C(=O)N2CCC[C@H]2CN2CCCC2)C1=O)S(=O)(=O)c1cc2cc(Cl)ccc2s1
InChIInChI=1S/C28H37ClN4O5S2/c1-3-23(34)18-33(40(37,38)26-16-20-15-21(29)8-9-25(20)39-26)24-10-14-31(28(24)36)19(2)27(35)32-13-6-7-22(32)17-30-11-4-5-12-30/h8-9,15-16,19,22,24H,3-7,10-14,17-18H2,1-2H3/t19-,22-,24-/m0/s1
InChIKeyZLZBOXWDOXDHDT-APTRMMRNSA-N
MW609.21 g/mol
LogP3.60
Rot. Bonds10

About 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

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 (PubChem CID 69329785) has the molecular formula C28H37ClN4O5S2 and a molecular weight of 609.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID69329785
Molecular FormulaC28H37ClN4O5S2
Molecular Weight609.21 g/mol
Exact Mass608.19
IUPAC Name5-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
SMILESCCC(=O)CN([C@H]1CCN([C@@H](C)C(=O)N2CCC[C@H]2CN2CCCC2)C1=O)S(=O)(=O)c1cc2cc(Cl)ccc2s1
InChIInChI=1S/C28H37ClN4O5S2/c1-3-23(34)18-33(40(37,38)26-16-20-15-21(29)8-9-25(20)39-26)24-10-14-31(28(24)36)19(2)27(35)32-13-6-7-22(32)17-30-11-4-5-12-30/h8-9,15-16,19,22,24H,3-7,10-14,17-18H2,1-2H3/t19-,22-,24-/m0/s1
InChIKeyZLZBOXWDOXDHDT-APTRMMRNSA-N
XLogP3.60
TPSA98.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.21
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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
2-[(6-chloronaphthalen-2-yl)sulfonyl-[2-oxo-1-[1-oxo-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]amino]acetic acid
CID 22017031
6-chloro-N-[(3S)-1-[(2R)-1-[2-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-N-methylnaphthalene-2-sulfonamide
CID 69329850
N-[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methylpropanamide
CID 20581558
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
5-chloro-N-[(3S)-1-[2-[(2S)-2-[[3-(methylamino)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 59056908
methyl 2-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]amino]acetate
CID 11168514
6-chloro-N-methyl-N-[(3R)-1-[(2R)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 69330839
6-chloro-N-methyl-N-[(3R)-1-[(2S)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 69329662
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)CN([C@H]1CCN([C@@H](C)C(=O)N2CCC[C@H]2CN2CCCC2)C1=O)S(=O)(=O)c1cc2cc(Cl)ccc2s1.
What is the InChIKey of 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?
The InChIKey is ZLZBOXWDOXDHDT-APTRMMRNSA-N. The full InChI is InChI=1S/C28H37ClN4O5S2/c1-3-23(34)18-33(40(37,38)26-16-20-15-21(29)8-9-25(20)39-26)24-10-14-31(28(24)36)19(2)27(35)32-13-6-7-22(32)17-30-11-4-5-12-30/h8-9,15-16,19,22,24H,3-7,10-14,17-18H2,1-2H3/t19-,22-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 609.21 g/mol, XLogP of 3.60, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69329785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).