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

C23H17N3O6S2 — CID 23772775

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide
SMILESN#Cc1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3cccs3)C2=O)cc1
InChIInChI=1S/C23H17N3O6S2/c24-12-15-3-6-17(7-4-15)26-21(27)11-18(23(26)28)25(34(29,30)22-2-1-9-33-22)13-16-5-8-19-20(10-16)32-14-31-19/h1-10,18H,11,13-14H2
InChIKeyMKZNGPPXHJOWKB-UHFFFAOYSA-N
MW495.54 g/mol
LogP2.87
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide (PubChem CID 23772775) has the molecular formula C23H17N3O6S2 and a molecular weight of 495.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide
PubChem CID23772775
Molecular FormulaC23H17N3O6S2
Molecular Weight495.54 g/mol
Exact Mass495.06
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide
SMILESN#Cc1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3cccs3)C2=O)cc1
InChIInChI=1S/C23H17N3O6S2/c24-12-15-3-6-17(7-4-15)26-21(27)11-18(23(26)28)25(34(29,30)22-2-1-9-33-22)13-16-5-8-19-20(10-16)32-14-31-19/h1-10,18H,11,13-14H2
InChIKeyMKZNGPPXHJOWKB-UHFFFAOYSA-N
XLogP2.87
TPSA117.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide
CID 23743670
[4-[3-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylsulfonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23914869
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23970801
N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]thiophene-2-sulfonamide
CID 23914929
N-benzyl-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide
CID 23801812
4-chloro-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 23886856
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide
CID 23886714
N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 23942840
N-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)thiophene-2-carboxamide
CID 23998962
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentylthiophene-2-sulfonamide
CID 17457424
methyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23886767
N-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 23743625

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide (CID 23772775) is N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide is N#Cc1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3cccs3)C2=O)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide?
The InChIKey is MKZNGPPXHJOWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O6S2/c24-12-15-3-6-17(7-4-15)26-21(27)11-18(23(26)28)25(34(29,30)22-2-1-9-33-22)13-16-5-8-19-20(10-16)32-14-31-19/h1-10,18H,11,13-14H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide has a molecular weight of 495.54 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 23772775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).