4-chloro-N-(2,3-dichloro-1-methoxy-4-oxonaphthalen-1-yl)benzenesulfonamide

C17H12Cl3NO4S — CID 3093672

IUPAC4-chloro-N-(2,3-dichloro-1-methoxy-4-oxonaphthalen-1-yl)benzenesulfonamide
SMILESCOC1(NS(=O)(=O)c2ccc(Cl)cc2)C(Cl)=C(Cl)C(=O)c2ccccc21
InChIInChI=1S/C17H12Cl3NO4S/c1-25-17(21-26(23,24)11-8-6-10(18)7-9-11)13-5-3-2-4-12(13)15(22)14(19)16(17)20/h2-9,21H,1H3
InChIKeyRAKFDXZOVBTBCF-UHFFFAOYSA-N
MW432.71 g/mol
LogP4.00
Rot. Bonds4

About 4-chloro-N-(2,3-dichloro-1-methoxy-4-oxonaphthalen-1-yl)benzenesulfonamide

4-chloro-N-(2,3-dichloro-1-methoxy-4-oxonaphthalen-1-yl)benzenesulfonamide (PubChem CID 3093672) has the molecular formula C17H12Cl3NO4S and a molecular weight of 432.71 g/mol. Its IUPAC name is 4-chloro-N-(2,3-dichloro-1-methoxy-4-oxonaphthalen-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2,3-dichloro-1-methoxy-4-oxonaphthalen-1-yl)benzenesulfonamide
PubChem CID3093672
Molecular FormulaC17H12Cl3NO4S
Molecular Weight432.71 g/mol
Exact Mass430.96
IUPAC Name4-chloro-N-(2,3-dichloro-1-methoxy-4-oxonaphthalen-1-yl)benzenesulfonamide
SMILESCOC1(NS(=O)(=O)c2ccc(Cl)cc2)C(Cl)=C(Cl)C(=O)c2ccccc21
InChIInChI=1S/C17H12Cl3NO4S/c1-25-17(21-26(23,24)11-8-6-10(18)7-9-11)13-5-3-2-4-12(13)15(22)14(19)16(17)20/h2-9,21H,1H3
InChIKeyRAKFDXZOVBTBCF-UHFFFAOYSA-N
XLogP4.00
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.71
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dichloro-1-dimethoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide
CID 3401644
N-(3,5-dichloro-1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylbenzenesulfonamide
CID 1252458
4-chloro-N-(3-chloro-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide
CID 3523795
N-(3-bromo-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)-4-chlorobenzenesulfonamide
CID 3523796
3-(4-chlorophenyl)-3-methoxy-2H-isoindol-1-one
CID 5222390
4-chloro-N-[2-[2-[(4-chlorophenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 3366097
4-chloro-N-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide
CID 3526647
4-chloro-N-phenylbenzenesulfonamide;ethane
CID 91229233
N-[(1R)-3-(4-chlorophenyl)-2-iodo-6-methoxy-1-phenylinden-1-yl]-4-methylbenzenesulfonamide
CID 139037135
potassium 4-chloro-N-methylbenzenesulfonamide
CID 21293199
N-[3-(benzenesulfonyl)-1-dimethoxyphosphoryl-4-oxonaphthalen-1-yl]benzenesulfonamide
CID 3502783
1-(4-chlorophenyl)sulfonyl-3-[(2-methoxyphenyl)methyl]urea
CID 44586473

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,3-dichloro-1-methoxy-4-oxonaphthalen-1-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2,3-dichloro-1-methoxy-4-oxonaphthalen-1-yl)benzenesulfonamide (CID 3093672) is 4-chloro-N-(2,3-dichloro-1-methoxy-4-oxonaphthalen-1-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2,3-dichloro-1-methoxy-4-oxonaphthalen-1-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2,3-dichloro-1-methoxy-4-oxonaphthalen-1-yl)benzenesulfonamide is COC1(NS(=O)(=O)c2ccc(Cl)cc2)C(Cl)=C(Cl)C(=O)c2ccccc21.
What is the InChIKey of 4-chloro-N-(2,3-dichloro-1-methoxy-4-oxonaphthalen-1-yl)benzenesulfonamide?
The InChIKey is RAKFDXZOVBTBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3NO4S/c1-25-17(21-26(23,24)11-8-6-10(18)7-9-11)13-5-3-2-4-12(13)15(22)14(19)16(17)20/h2-9,21H,1H3.
What are the key properties of 4-chloro-N-(2,3-dichloro-1-methoxy-4-oxonaphthalen-1-yl)benzenesulfonamide?
4-chloro-N-(2,3-dichloro-1-methoxy-4-oxonaphthalen-1-yl)benzenesulfonamide has a molecular weight of 432.71 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,3-dichloro-1-methoxy-4-oxonaphthalen-1-yl)benzenesulfonamide is sourced from PubChem (CID 3093672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).