4-[4-(4-chlorophenyl)-1-methyl-2,5-dioxopyrrol-3-yl]benzenesulfonamide

C17H13ClN2O4S — CID 77461119

IUPAC4-[4-(4-chlorophenyl)-1-methyl-2,5-dioxopyrrol-3-yl]benzenesulfonamide
SMILESCN1C(=O)C(c2ccc(Cl)cc2)=C(c2ccc(S(N)(=O)=O)cc2)C1=O
InChIInChI=1S/C17H13ClN2O4S/c1-20-16(21)14(10-2-6-12(18)7-3-10)15(17(20)22)11-4-8-13(9-5-11)25(19,23)24/h2-9H,1H3,(H2,19,23,24)
InChIKeyWKSXNSMQLGMRAB-UHFFFAOYSA-N
MW376.82 g/mol
LogP1.90
Rot. Bonds3

About 4-[4-(4-chlorophenyl)-1-methyl-2,5-dioxopyrrol-3-yl]benzenesulfonamide

4-[4-(4-chlorophenyl)-1-methyl-2,5-dioxopyrrol-3-yl]benzenesulfonamide (PubChem CID 77461119) has the molecular formula C17H13ClN2O4S and a molecular weight of 376.82 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-1-methyl-2,5-dioxopyrrol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-1-methyl-2,5-dioxopyrrol-3-yl]benzenesulfonamide
PubChem CID77461119
Molecular FormulaC17H13ClN2O4S
Molecular Weight376.82 g/mol
Exact Mass376.03
IUPAC Name4-[4-(4-chlorophenyl)-1-methyl-2,5-dioxopyrrol-3-yl]benzenesulfonamide
SMILESCN1C(=O)C(c2ccc(Cl)cc2)=C(c2ccc(S(N)(=O)=O)cc2)C1=O
InChIInChI=1S/C17H13ClN2O4S/c1-20-16(21)14(10-2-6-12(18)7-3-10)15(17(20)22)11-4-8-13(9-5-11)25(19,23)24/h2-9H,1H3,(H2,19,23,24)
InChIKeyWKSXNSMQLGMRAB-UHFFFAOYSA-N
XLogP1.90
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-1-methyl-2,5-dioxopyrrol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(4-chlorophenyl)-1-methyl-2,5-dioxopyrrol-3-yl]benzenesulfonamide (CID 77461119) is 4-[4-(4-chlorophenyl)-1-methyl-2,5-dioxopyrrol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-1-methyl-2,5-dioxopyrrol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(4-chlorophenyl)-1-methyl-2,5-dioxopyrrol-3-yl]benzenesulfonamide is CN1C(=O)C(c2ccc(Cl)cc2)=C(c2ccc(S(N)(=O)=O)cc2)C1=O.
What is the InChIKey of 4-[4-(4-chlorophenyl)-1-methyl-2,5-dioxopyrrol-3-yl]benzenesulfonamide?
The InChIKey is WKSXNSMQLGMRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O4S/c1-20-16(21)14(10-2-6-12(18)7-3-10)15(17(20)22)11-4-8-13(9-5-11)25(19,23)24/h2-9H,1H3,(H2,19,23,24).
What are the key properties of 4-[4-(4-chlorophenyl)-1-methyl-2,5-dioxopyrrol-3-yl]benzenesulfonamide?
4-[4-(4-chlorophenyl)-1-methyl-2,5-dioxopyrrol-3-yl]benzenesulfonamide has a molecular weight of 376.82 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-1-methyl-2,5-dioxopyrrol-3-yl]benzenesulfonamide is sourced from PubChem (CID 77461119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).