N-[4-(cyanomethyl)phenyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide

C19H17N3O5S — CID 100637490

IUPACN-[4-(cyanomethyl)phenyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1N1C(=O)CCC1=O
InChIInChI=1S/C19H17N3O5S/c1-27-17-7-6-15(12-16(17)22-18(23)8-9-19(22)24)28(25,26)21-14-4-2-13(3-5-14)10-11-20/h2-7,12,21H,8-10H2,1H3
InChIKeyLGEMXHBEZLGTPP-UHFFFAOYSA-N
MW399.43 g/mol
LogP2.22
Rot. Bonds6

About N-[4-(cyanomethyl)phenyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide

N-[4-(cyanomethyl)phenyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide (PubChem CID 100637490) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide
PubChem CID100637490
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC NameN-[4-(cyanomethyl)phenyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1N1C(=O)CCC1=O
InChIInChI=1S/C19H17N3O5S/c1-27-17-7-6-15(12-16(17)22-18(23)8-9-19(22)24)28(25,26)21-14-4-2-13(3-5-14)10-11-20/h2-7,12,21H,8-10H2,1H3
InChIKeyLGEMXHBEZLGTPP-UHFFFAOYSA-N
XLogP2.22
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 100512130
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide
CID 100508329
3-chloro-N-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide
CID 2975219
N-[(3,4-dimethoxyphenyl)methyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide
CID 100556461
N-[5-[[4-(cyanomethyl)phenyl]sulfamoyl]-2-methoxyphenyl]acetamide
CID 37263710
N-(3,4-dimethoxyphenyl)-4-(2,5-dioxopyrrolidin-1-yl)-3-methylbenzenesulfonamide
CID 43853558
3-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide
CID 100548267
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(3-prop-2-enoxyphenyl)benzenesulfonamide
CID 100608324
ethyl 2-chloro-4-[[3-(2,5-dioxopyrrolidin-1-yl)-4-methoxyphenyl]sulfonylamino]benzoate
CID 100672822
N-cyclooctyl-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide
CID 100608093
N-[2-(dimethylamino)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide
CID 100758452
N-[4-(diethylaminomethyl)phenyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 28636471

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide (CID 100637490) is N-[4-(cyanomethyl)phenyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1N1C(=O)CCC1=O.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide?
The InChIKey is LGEMXHBEZLGTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5S/c1-27-17-7-6-15(12-16(17)22-18(23)8-9-19(22)24)28(25,26)21-14-4-2-13(3-5-14)10-11-20/h2-7,12,21H,8-10H2,1H3.
What are the key properties of N-[4-(cyanomethyl)phenyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide?
N-[4-(cyanomethyl)phenyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide has a molecular weight of 399.43 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 100637490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).