N-(4,4-dimethoxy-1-oxothian-1-ylidene)-4-methylbenzenesulfonamide

C14H21NO5S2 — CID 139064856

IUPACN-(4,4-dimethoxy-1-oxothian-1-ylidene)-4-methylbenzenesulfonamide
SMILESCOC1(OC)CCS(=O)(=NS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C14H21NO5S2/c1-12-4-6-13(7-5-12)22(17,18)15-21(16)10-8-14(19-2,20-3)9-11-21/h4-7H,8-11H2,1-3H3
InChIKeyUAJOZVWLYXQKGF-UHFFFAOYSA-N
MW347.46 g/mol
LogP1.93
Rot. Bonds4

About N-(4,4-dimethoxy-1-oxothian-1-ylidene)-4-methylbenzenesulfonamide

N-(4,4-dimethoxy-1-oxothian-1-ylidene)-4-methylbenzenesulfonamide (PubChem CID 139064856) has the molecular formula C14H21NO5S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is N-(4,4-dimethoxy-1-oxothian-1-ylidene)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4,4-dimethoxy-1-oxothian-1-ylidene)-4-methylbenzenesulfonamide
PubChem CID139064856
Molecular FormulaC14H21NO5S2
Molecular Weight347.46 g/mol
Exact Mass347.09
IUPAC NameN-(4,4-dimethoxy-1-oxothian-1-ylidene)-4-methylbenzenesulfonamide
SMILESCOC1(OC)CCS(=O)(=NS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C14H21NO5S2/c1-12-4-6-13(7-5-12)22(17,18)15-21(16)10-8-14(19-2,20-3)9-11-21/h4-7H,8-11H2,1-3H3
InChIKeyUAJOZVWLYXQKGF-UHFFFAOYSA-N
XLogP1.93
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(1-oxo-1,4-thiazinan-1-ylidene)benzenesulfonamide
CID 100658383
[4,4-dimethoxy-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate
CID 90408439
N-[4-(5-cyano-2-pyridinyl)-1-oxo-1,4-thiazinan-1-ylidene]-4-methylbenzenesulfonamide
CID 126807042
6-(dimethylamino)-N-(1-oxothiolan-1-ylidene)pyridine-3-sulfonamide
CID 146103573
N-(2-methoxy-1,3,2lambda5-dioxaphospholan-2-ylidene)-4-methylbenzenesulfonamide
CID 12930637
N-[(3,3-dimethoxy-1-methylcyclobutyl)methylideneamino]-4-methylbenzenesulfonamide
CID 172865741
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
methyl N'-(4-methylphenyl)sulfonylcarbamimidothioate
CID 5368528
N-[fluoro-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 163201515
4-methyl-N-(oxomethylidene)benzenesulfonamide;hydrate
CID 141397205

Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethoxy-1-oxothian-1-ylidene)-4-methylbenzenesulfonamide?
The IUPAC name of N-(4,4-dimethoxy-1-oxothian-1-ylidene)-4-methylbenzenesulfonamide (CID 139064856) is N-(4,4-dimethoxy-1-oxothian-1-ylidene)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(4,4-dimethoxy-1-oxothian-1-ylidene)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(4,4-dimethoxy-1-oxothian-1-ylidene)-4-methylbenzenesulfonamide is COC1(OC)CCS(=O)(=NS(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of N-(4,4-dimethoxy-1-oxothian-1-ylidene)-4-methylbenzenesulfonamide?
The InChIKey is UAJOZVWLYXQKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S2/c1-12-4-6-13(7-5-12)22(17,18)15-21(16)10-8-14(19-2,20-3)9-11-21/h4-7H,8-11H2,1-3H3.
What are the key properties of N-(4,4-dimethoxy-1-oxothian-1-ylidene)-4-methylbenzenesulfonamide?
N-(4,4-dimethoxy-1-oxothian-1-ylidene)-4-methylbenzenesulfonamide has a molecular weight of 347.46 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethoxy-1-oxothian-1-ylidene)-4-methylbenzenesulfonamide is sourced from PubChem (CID 139064856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).