N-(3,5-dichloro-1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylbenzenesulfonamide

C16H17Cl2NO4S — CID 1252458

IUPACN-(3,5-dichloro-1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylbenzenesulfonamide
SMILESCOC1(NS(=O)(=O)c2ccc(C)cc2)C(C)=C(Cl)C(=O)C(Cl)=C1C
InChIInChI=1S/C16H17Cl2NO4S/c1-9-5-7-12(8-6-9)24(21,22)19-16(23-4)10(2)13(17)15(20)14(18)11(16)3/h5-8,19H,1-4H3
InChIKeyNIBGDJNSKMHWIX-UHFFFAOYSA-N
MW390.29 g/mol
LogP3.22
Rot. Bonds4

About N-(3,5-dichloro-1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylbenzenesulfonamide

N-(3,5-dichloro-1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylbenzenesulfonamide (PubChem CID 1252458) has the molecular formula C16H17Cl2NO4S and a molecular weight of 390.29 g/mol. Its IUPAC name is N-(3,5-dichloro-1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3,5-dichloro-1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylbenzenesulfonamide
PubChem CID1252458
Molecular FormulaC16H17Cl2NO4S
Molecular Weight390.29 g/mol
Exact Mass389.03
IUPAC NameN-(3,5-dichloro-1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylbenzenesulfonamide
SMILESCOC1(NS(=O)(=O)c2ccc(C)cc2)C(C)=C(Cl)C(=O)C(Cl)=C1C
InChIInChI=1S/C16H17Cl2NO4S/c1-9-5-7-12(8-6-9)24(21,22)19-16(23-4)10(2)13(17)15(20)14(18)11(16)3/h5-8,19H,1-4H3
InChIKeyNIBGDJNSKMHWIX-UHFFFAOYSA-N
XLogP3.22
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.29
LogP ≤ 53.22
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

4-chloro-N-(2,3-dichloro-1-methoxy-4-oxonaphthalen-1-yl)benzenesulfonamide
CID 3093672
N-(4-chlorophenyl)sulfonyl-4-methylbenzenesulfonamide
CID 10593652
4-methyl-N-oxidobenzenesulfonamide
CID 141387140
dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140
4-methylbenzenesulfonohydrazide
CID 15303
N-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-4-methylbenzenesulfonamide
CID 16743563
N-[(1R)-1-(4-bromoanilino)-2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-yl]-4-methylbenzenesulfonamide
CID 99657785
N-[1-(4-chlorophenyl)-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-4-methylbenzenesulfonamide
CID 46500675
N-[(4R)-1-(4-chlorophenyl)-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-4-methylbenzenesulfonamide
CID 92651708
4-[(4-chlorophenyl)sulfonylamino]-N-(4-methylphenyl)benzenesulfonamide
CID 3719852
4-methyl-N-[(2S)-1-oxopropan-2-yl]benzenesulfonamide
CID 18606138
N-[1-(4-chlorophenyl)-2-methoxyprop-2-enyl]-4-methylbenzenesulfonamide
CID 11302594

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(3,5-dichloro-1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylbenzenesulfonamide (CID 1252458) is N-(3,5-dichloro-1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(3,5-dichloro-1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(3,5-dichloro-1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylbenzenesulfonamide is COC1(NS(=O)(=O)c2ccc(C)cc2)C(C)=C(Cl)C(=O)C(Cl)=C1C.
What is the InChIKey of N-(3,5-dichloro-1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylbenzenesulfonamide?
The InChIKey is NIBGDJNSKMHWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO4S/c1-9-5-7-12(8-6-9)24(21,22)19-16(23-4)10(2)13(17)15(20)14(18)11(16)3/h5-8,19H,1-4H3.
What are the key properties of N-(3,5-dichloro-1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylbenzenesulfonamide?
N-(3,5-dichloro-1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylbenzenesulfonamide has a molecular weight of 390.29 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 1252458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).