4-[[4-chloro-1-(2-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonamide

C17H14ClN3O4S — CID 1186093

IUPAC4-[[4-chloro-1-(2-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonamide
SMILESCc1ccccc1N1C(=O)C(Cl)=C(Nc2ccc(S(N)(=O)=O)cc2)C1=O
InChIInChI=1S/C17H14ClN3O4S/c1-10-4-2-3-5-13(10)21-16(22)14(18)15(17(21)23)20-11-6-8-12(9-7-11)26(19,24)25/h2-9,20H,1H3,(H2,19,24,25)
InChIKeyLNVCJCWTMSWQHY-UHFFFAOYSA-N
MW391.84 g/mol
LogP2.08
Rot. Bonds4

About 4-[[4-chloro-1-(2-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonamide

4-[[4-chloro-1-(2-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonamide (PubChem CID 1186093) has the molecular formula C17H14ClN3O4S and a molecular weight of 391.84 g/mol. Its IUPAC name is 4-[[4-chloro-1-(2-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-chloro-1-(2-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonamide
PubChem CID1186093
Molecular FormulaC17H14ClN3O4S
Molecular Weight391.84 g/mol
Exact Mass391.04
IUPAC Name4-[[4-chloro-1-(2-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonamide
SMILESCc1ccccc1N1C(=O)C(Cl)=C(Nc2ccc(S(N)(=O)=O)cc2)C1=O
InChIInChI=1S/C17H14ClN3O4S/c1-10-4-2-3-5-13(10)21-16(22)14(18)15(17(21)23)20-11-6-8-12(9-7-11)26(19,24)25/h2-9,20H,1H3,(H2,19,24,25)
InChIKeyLNVCJCWTMSWQHY-UHFFFAOYSA-N
XLogP2.08
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.84
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-1-(2-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-chloro-1-(2-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonamide (CID 1186093) is 4-[[4-chloro-1-(2-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-chloro-1-(2-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-chloro-1-(2-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonamide is Cc1ccccc1N1C(=O)C(Cl)=C(Nc2ccc(S(N)(=O)=O)cc2)C1=O.
What is the InChIKey of 4-[[4-chloro-1-(2-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonamide?
The InChIKey is LNVCJCWTMSWQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4S/c1-10-4-2-3-5-13(10)21-16(22)14(18)15(17(21)23)20-11-6-8-12(9-7-11)26(19,24)25/h2-9,20H,1H3,(H2,19,24,25).
What are the key properties of 4-[[4-chloro-1-(2-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonamide?
4-[[4-chloro-1-(2-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonamide has a molecular weight of 391.84 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-1-(2-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 1186093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).