N-(3-chloro-1,4-dioxonaphthalen-2-yl)-4-methylbenzenesulfonamide

C17H12ClNO4S — CID 2026247

IUPACN-(3-chloro-1,4-dioxonaphthalen-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H12ClNO4S/c1-10-6-8-11(9-7-10)24(22,23)19-15-14(18)16(20)12-4-2-3-5-13(12)17(15)21/h2-9,19H,1H3
InChIKeyQSRSUCAEQDRWIL-UHFFFAOYSA-N
MW361.81 g/mol
LogP2.80
Rot. Bonds3

About N-(3-chloro-1,4-dioxonaphthalen-2-yl)-4-methylbenzenesulfonamide

N-(3-chloro-1,4-dioxonaphthalen-2-yl)-4-methylbenzenesulfonamide (PubChem CID 2026247) has the molecular formula C17H12ClNO4S and a molecular weight of 361.81 g/mol. Its IUPAC name is N-(3-chloro-1,4-dioxonaphthalen-2-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-1,4-dioxonaphthalen-2-yl)-4-methylbenzenesulfonamide
PubChem CID2026247
Molecular FormulaC17H12ClNO4S
Molecular Weight361.81 g/mol
Exact Mass361.02
IUPAC NameN-(3-chloro-1,4-dioxonaphthalen-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H12ClNO4S/c1-10-6-8-11(9-7-10)24(22,23)19-15-14(18)16(20)12-4-2-3-5-13(12)17(15)21/h2-9,19H,1H3
InChIKeyQSRSUCAEQDRWIL-UHFFFAOYSA-N
XLogP2.80
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-1,4-dioxonaphthalen-2-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(3-chloro-1,4-dioxonaphthalen-2-yl)-4-methylbenzenesulfonamide (CID 2026247) is N-(3-chloro-1,4-dioxonaphthalen-2-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-chloro-1,4-dioxonaphthalen-2-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(3-chloro-1,4-dioxonaphthalen-2-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of N-(3-chloro-1,4-dioxonaphthalen-2-yl)-4-methylbenzenesulfonamide?
The InChIKey is QSRSUCAEQDRWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO4S/c1-10-6-8-11(9-7-10)24(22,23)19-15-14(18)16(20)12-4-2-3-5-13(12)17(15)21/h2-9,19H,1H3.
What are the key properties of N-(3-chloro-1,4-dioxonaphthalen-2-yl)-4-methylbenzenesulfonamide?
N-(3-chloro-1,4-dioxonaphthalen-2-yl)-4-methylbenzenesulfonamide has a molecular weight of 361.81 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-1,4-dioxonaphthalen-2-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 2026247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).