3-[[3-[(4-chloro-1-benzothiophen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid

C23H22ClF3N4O5S2 — CID 18936129

IUPAC3-[[3-[(4-chloro-1-benzothiophen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CN2CCC(N(C)S(=O)(=O)c3cc4c(Cl)cccc4s3)C2=O)c1
InChIInChI=1S/C21H21ClN4O3S2.C2HF3O2/c1-25(31(28,29)19-11-15-16(22)6-3-7-18(15)30-19)17-8-9-26(21(17)27)12-13-4-2-5-14(10-13)20(23)24;3-2(4,5)1(6)7/h2-7,10-11,17H,8-9,12H2,1H3,(H3,23,24);(H,6,7)
InChIKeyCSJAEKHKTGWPSA-UHFFFAOYSA-N
MW591.03 g/mol
LogP3.89
Rot. Bonds6

About 3-[[3-[(4-chloro-1-benzothiophen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid

3-[[3-[(4-chloro-1-benzothiophen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 18936129) has the molecular formula C23H22ClF3N4O5S2 and a molecular weight of 591.03 g/mol. Its IUPAC name is 3-[[3-[(4-chloro-1-benzothiophen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[3-[(4-chloro-1-benzothiophen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
PubChem CID18936129
Molecular FormulaC23H22ClF3N4O5S2
Molecular Weight591.03 g/mol
Exact Mass590.07
IUPAC Name3-[[3-[(4-chloro-1-benzothiophen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CN2CCC(N(C)S(=O)(=O)c3cc4c(Cl)cccc4s3)C2=O)c1
InChIInChI=1S/C21H21ClN4O3S2.C2HF3O2/c1-25(31(28,29)19-11-15-16(22)6-3-7-18(15)30-19)17-8-9-26(21(17)27)12-13-4-2-5-14(10-13)20(23)24;3-2(4,5)1(6)7/h2-7,10-11,17H,8-9,12H2,1H3,(H3,23,24);(H,6,7)
InChIKeyCSJAEKHKTGWPSA-UHFFFAOYSA-N
XLogP3.89
TPSA144.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.03
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-chloro-1-benzothiophen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[3-[(4-chloro-1-benzothiophen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid (CID 18936129) is 3-[[3-[(4-chloro-1-benzothiophen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[3-[(4-chloro-1-benzothiophen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[3-[(4-chloro-1-benzothiophen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CN2CCC(N(C)S(=O)(=O)c3cc4c(Cl)cccc4s3)C2=O)c1.
What is the InChIKey of 3-[[3-[(4-chloro-1-benzothiophen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
The InChIKey is CSJAEKHKTGWPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S2.C2HF3O2/c1-25(31(28,29)19-11-15-16(22)6-3-7-18(15)30-19)17-8-9-26(21(17)27)12-13-4-2-5-14(10-13)20(23)24;3-2(4,5)1(6)7/h2-7,10-11,17H,8-9,12H2,1H3,(H3,23,24);(H,6,7).
What are the key properties of 3-[[3-[(4-chloro-1-benzothiophen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
3-[[3-[(4-chloro-1-benzothiophen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 591.03 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-chloro-1-benzothiophen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18936129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).