1-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide

C18H20ClN3O5S2 — CID 24602844

IUPAC1-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)cc1
InChIInChI=1S/C18H20ClN3O5S2/c1-21(2)29(26,27)15-8-6-14(7-9-15)28(24,25)20-13-5-10-17(16(19)12-13)22-11-3-4-18(22)23/h5-10,12,20H,3-4,11H2,1-2H3
InChIKeyROWIWAIBNUZHOJ-UHFFFAOYSA-N
MW457.96 g/mol
LogP2.52
Rot. Bonds6

About 1-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide

1-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide (PubChem CID 24602844) has the molecular formula C18H20ClN3O5S2 and a molecular weight of 457.96 g/mol. Its IUPAC name is 1-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
PubChem CID24602844
Molecular FormulaC18H20ClN3O5S2
Molecular Weight457.96 g/mol
Exact Mass457.05
IUPAC Name1-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)cc1
InChIInChI=1S/C18H20ClN3O5S2/c1-21(2)29(26,27)15-8-6-14(7-9-15)28(24,25)20-13-5-10-17(16(19)12-13)22-11-3-4-18(22)23/h5-10,12,20H,3-4,11H2,1-2H3
InChIKeyROWIWAIBNUZHOJ-UHFFFAOYSA-N
XLogP2.52
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide with MolForge

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Related Compounds

4-N,4-N-dimethyl-1-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]benzene-1,4-disulfonamide
CID 24602878
N-(3,4-dichlorophenyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 614231
4-chloro-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 7635998
1-[2-chloro-4-(methylamino)phenyl]pyrrolidin-2-one
CID 63090019
3,4-dichloro-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 17495368
2-[(4-acetylphenyl)sulfonyl-methylamino]-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 30601405
N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 16603036
3-bromo-N,N-dimethyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 168940806
N-(3-chloro-4-methylphenyl)-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 46764647
N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-[(3,4-dimethylphenyl)sulfonylamino]benzamide
CID 46699695
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 99954159
4-ethyl-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 7635876

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
The IUPAC name of 1-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide (CID 24602844) is 1-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
The canonical SMILES for 1-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide is CN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)cc1.
What is the InChIKey of 1-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
The InChIKey is ROWIWAIBNUZHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O5S2/c1-21(2)29(26,27)15-8-6-14(7-9-15)28(24,25)20-13-5-10-17(16(19)12-13)22-11-3-4-18(22)23/h5-10,12,20H,3-4,11H2,1-2H3.
What are the key properties of 1-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
1-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide has a molecular weight of 457.96 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide is sourced from PubChem (CID 24602844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).