N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide

C20H16BrN3O4S2 — CID 23886714

IUPACN-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide
SMILESO=C1CC(N(Cc2cccnc2)S(=O)(=O)c2cccs2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C20H16BrN3O4S2/c21-15-5-7-16(8-6-15)24-18(25)11-17(20(24)26)23(13-14-3-1-9-22-12-14)30(27,28)19-4-2-10-29-19/h1-10,12,17H,11,13H2
InChIKeyKVBZDUGKWVBZSN-UHFFFAOYSA-N
MW506.40 g/mol
LogP3.43
Rot. Bonds6

About N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide

N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide (PubChem CID 23886714) has the molecular formula C20H16BrN3O4S2 and a molecular weight of 506.40 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide
PubChem CID23886714
Molecular FormulaC20H16BrN3O4S2
Molecular Weight506.40 g/mol
Exact Mass504.98
IUPAC NameN-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide
SMILESO=C1CC(N(Cc2cccnc2)S(=O)(=O)c2cccs2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C20H16BrN3O4S2/c21-15-5-7-16(8-6-15)24-18(25)11-17(20(24)26)23(13-14-3-1-9-22-12-14)30(27,28)19-4-2-10-29-19/h1-10,12,17H,11,13H2
InChIKeyKVBZDUGKWVBZSN-UHFFFAOYSA-N
XLogP3.43
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.40
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 23998599
N-benzyl-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide
CID 23801812
4-bromo-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 23886708
N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide
CID 23772775
2,5-dichloro-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 23743708
4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 23886826
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 23970661
[4-[3-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylsulfonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23914869
[4-[3-[(4-acetamidophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23886806
N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-prop-2-enylthiophene-2-sulfonamide
CID 23743563
(3S)-3-[benzyl(methyl)amino]-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 1098209
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 23970658

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide?
The IUPAC name of N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide (CID 23886714) is N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide?
The canonical SMILES for N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide is O=C1CC(N(Cc2cccnc2)S(=O)(=O)c2cccs2)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide?
The InChIKey is KVBZDUGKWVBZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O4S2/c21-15-5-7-16(8-6-15)24-18(25)11-17(20(24)26)23(13-14-3-1-9-22-12-14)30(27,28)19-4-2-10-29-19/h1-10,12,17H,11,13H2.
What are the key properties of N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide?
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide has a molecular weight of 506.40 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 23886714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).