4,6-dichloro-N-[1-[(5-cyano-2-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide

C20H15Cl2N3O4S2 — CID 54067569

IUPAC4,6-dichloro-N-[1-[(5-cyano-2-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
SMILESN#Cc1ccc(O)c(CN2CCC(NS(=O)(=O)c3cc4c(Cl)cc(Cl)cc4s3)C2=O)c1
InChIInChI=1S/C20H15Cl2N3O4S2/c21-13-6-15(22)14-8-19(30-18(14)7-13)31(28,29)24-16-3-4-25(20(16)27)10-12-5-11(9-23)1-2-17(12)26/h1-2,5-8,16,24,26H,3-4,10H2
InChIKeyMECHXYHWYRUNKK-UHFFFAOYSA-N
MW496.40 g/mol
LogP3.86
Rot. Bonds5

About 4,6-dichloro-N-[1-[(5-cyano-2-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide

4,6-dichloro-N-[1-[(5-cyano-2-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide (PubChem CID 54067569) has the molecular formula C20H15Cl2N3O4S2 and a molecular weight of 496.40 g/mol. Its IUPAC name is 4,6-dichloro-N-[1-[(5-cyano-2-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name4,6-dichloro-N-[1-[(5-cyano-2-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
PubChem CID54067569
Molecular FormulaC20H15Cl2N3O4S2
Molecular Weight496.40 g/mol
Exact Mass494.99
IUPAC Name4,6-dichloro-N-[1-[(5-cyano-2-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
SMILESN#Cc1ccc(O)c(CN2CCC(NS(=O)(=O)c3cc4c(Cl)cc(Cl)cc4s3)C2=O)c1
InChIInChI=1S/C20H15Cl2N3O4S2/c21-13-6-15(22)14-8-19(30-18(14)7-13)31(28,29)24-16-3-4-25(20(16)27)10-12-5-11(9-23)1-2-17(12)26/h1-2,5-8,16,24,26H,3-4,10H2
InChIKeyMECHXYHWYRUNKK-UHFFFAOYSA-N
XLogP3.86
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 54469140
2-[[(3S)-3-[(4,6-dichloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzenecarboximidamide
CID 142637369
N-[(3S)-1-[(2-amino-5-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-chlorothieno[3,2-b]pyridine-2-sulfonamide
CID 54056382
6-chloro-N-[1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 54398462
[3-[[(3S)-3-[(4,6-dichloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenyl]iminomethylcarbamic acid
CID 135985136
3-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzamide;2,2,2-trifluoroacetic acid
CID 70261551
4,5-dichloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 162337767
3-[[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzenecarboximidamide
CID 139831102
1-[(5-cyano-2-hydroxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 19350876
N-[(3S)-1-[(2-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
CID 54005912
N-[(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
CID 70113523
N-[(3S)-1-[(4-aminothieno[2,3-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
CID 54125878

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-N-[1-[(5-cyano-2-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of 4,6-dichloro-N-[1-[(5-cyano-2-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide (CID 54067569) is 4,6-dichloro-N-[1-[(5-cyano-2-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 4,6-dichloro-N-[1-[(5-cyano-2-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 4,6-dichloro-N-[1-[(5-cyano-2-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide is N#Cc1ccc(O)c(CN2CCC(NS(=O)(=O)c3cc4c(Cl)cc(Cl)cc4s3)C2=O)c1.
What is the InChIKey of 4,6-dichloro-N-[1-[(5-cyano-2-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide?
The InChIKey is MECHXYHWYRUNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3O4S2/c21-13-6-15(22)14-8-19(30-18(14)7-13)31(28,29)24-16-3-4-25(20(16)27)10-12-5-11(9-23)1-2-17(12)26/h1-2,5-8,16,24,26H,3-4,10H2.
What are the key properties of 4,6-dichloro-N-[1-[(5-cyano-2-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide?
4,6-dichloro-N-[1-[(5-cyano-2-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide has a molecular weight of 496.40 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-N-[1-[(5-cyano-2-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 54067569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).