N-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]benzenesulfonamide

C27H24Cl2N2O6S — CID 23914885

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]benzenesulfonamide
SMILESCC(C)c1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3cc(Cl)ccc3Cl)C2=O)cc1
InChIInChI=1S/C27H24Cl2N2O6S/c1-16(2)18-4-7-20(8-5-18)31-26(32)13-22(27(31)33)30(14-17-3-10-23-24(11-17)37-15-36-23)38(34,35)25-12-19(28)6-9-21(25)29/h3-12,16,22H,13-15H2,1-2H3
InChIKeyOBIMJMMLTLNYOC-UHFFFAOYSA-N
MW575.47 g/mol
LogP5.37
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]benzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 23914885) has the molecular formula C27H24Cl2N2O6S and a molecular weight of 575.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]benzenesulfonamide
PubChem CID23914885
Molecular FormulaC27H24Cl2N2O6S
Molecular Weight575.47 g/mol
Exact Mass574.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]benzenesulfonamide
SMILESCC(C)c1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3cc(Cl)ccc3Cl)C2=O)cc1
InChIInChI=1S/C27H24Cl2N2O6S/c1-16(2)18-4-7-20(8-5-18)31-26(32)13-22(27(31)33)30(14-17-3-10-23-24(11-17)37-15-36-23)38(34,35)25-12-19(28)6-9-21(25)29/h3-12,16,22H,13-15H2,1-2H3
InChIKeyOBIMJMMLTLNYOC-UHFFFAOYSA-N
XLogP5.37
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.47
LogP ≤ 55.37
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

N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 23942840
ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-chlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23970725
2,5-dichloro-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 23743708
N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide
CID 23743670
[4-[3-[(2,5-dichlorophenyl)sulfonyl-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23942798
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23970801
[4-[3-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylsulfonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23914869
methyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23886767
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 23998802
N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide
CID 23772775
[4-[3-[2-(3-chlorophenyl)ethyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23886797
methyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23914837

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]benzenesulfonamide (CID 23914885) is N-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]benzenesulfonamide is CC(C)c1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3cc(Cl)ccc3Cl)C2=O)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is OBIMJMMLTLNYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N2O6S/c1-16(2)18-4-7-20(8-5-18)31-26(32)13-22(27(31)33)30(14-17-3-10-23-24(11-17)37-15-36-23)38(34,35)25-12-19(28)6-9-21(25)29/h3-12,16,22H,13-15H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]benzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 575.47 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 23914885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).