4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(3-methyl-2-pyridinyl)benzenesulfonamide

C22H16ClN3O4S — CID 162674851

IUPAC4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(3-methyl-2-pyridinyl)benzenesulfonamide
SMILESCc1cccnc1NS(=O)(=O)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H16ClN3O4S/c1-13-5-4-12-24-22(13)26-31(29,30)15-10-8-14(9-11-15)25-19-18(23)20(27)16-6-2-3-7-17(16)21(19)28/h2-12,25H,1H3,(H,24,26)
InChIKeyCWLHWKYEWBXGFC-UHFFFAOYSA-N
MW453.91 g/mol
LogP4.13
Rot. Bonds5

About 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(3-methyl-2-pyridinyl)benzenesulfonamide

4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(3-methyl-2-pyridinyl)benzenesulfonamide (PubChem CID 162674851) has the molecular formula C22H16ClN3O4S and a molecular weight of 453.91 g/mol. Its IUPAC name is 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(3-methyl-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(3-methyl-2-pyridinyl)benzenesulfonamide
PubChem CID162674851
Molecular FormulaC22H16ClN3O4S
Molecular Weight453.91 g/mol
Exact Mass453.06
IUPAC Name4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(3-methyl-2-pyridinyl)benzenesulfonamide
SMILESCc1cccnc1NS(=O)(=O)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H16ClN3O4S/c1-13-5-4-12-24-22(13)26-31(29,30)15-10-8-14(9-11-15)25-19-18(23)20(27)16-6-2-3-7-17(16)21(19)28/h2-12,25H,1H3,(H,24,26)
InChIKeyCWLHWKYEWBXGFC-UHFFFAOYSA-N
XLogP4.13
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(3-methyl-2-pyridinyl)benzenesulfonamide with MolForge

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Related Compounds

N-[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]-4-methoxybenzenesulfonamide
CID 138608771
N-(3-methyl-2-pyridinyl)-4-(propylamino)benzenesulfonamide
CID 62149767
4-iodo-N-(3-methyl-2-pyridinyl)benzenesulfonamide
CID 3792615
sodium 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonic acid
CID 54609602
2-chloro-N-(3-methyl-2-pyridinyl)benzenesulfonamide
CID 5147339
4-(1-aminoethyl)-N-(3-methyl-2-pyridinyl)benzenesulfonamide
CID 43095409
4-ethenyl-N-(3-methyl-2-pyridinyl)benzenesulfonamide
CID 19423365
3-chloro-N-(3-methyl-2-pyridinyl)benzenesulfonamide
CID 25043050
2,4,5-trichloro-N-(3-methyl-2-pyridinyl)benzenesulfonamide
CID 19683104
4-(ethylaminomethyl)-N-(3-methyl-2-pyridinyl)benzenesulfonamide
CID 60822489
4-(3-hydroxy-3-methylbut-1-ynyl)-N-(3-methyl-2-pyridinyl)benzenesulfonamide
CID 18758689
4-chloro-N-(3-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide
CID 43217809

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(3-methyl-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(3-methyl-2-pyridinyl)benzenesulfonamide (CID 162674851) is 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(3-methyl-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(3-methyl-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(3-methyl-2-pyridinyl)benzenesulfonamide is Cc1cccnc1NS(=O)(=O)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(3-methyl-2-pyridinyl)benzenesulfonamide?
The InChIKey is CWLHWKYEWBXGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O4S/c1-13-5-4-12-24-22(13)26-31(29,30)15-10-8-14(9-11-15)25-19-18(23)20(27)16-6-2-3-7-17(16)21(19)28/h2-12,25H,1H3,(H,24,26).
What are the key properties of 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(3-methyl-2-pyridinyl)benzenesulfonamide?
4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(3-methyl-2-pyridinyl)benzenesulfonamide has a molecular weight of 453.91 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(3-methyl-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 162674851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).