N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide

C13H19NO6S2 — CID 1251787

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C13H19NO6S2/c1-14(10-6-7-21(15,16)9-10)22(17,18)11-4-5-12(19-2)13(8-11)20-3/h4-5,8,10H,6-7,9H2,1-3H3/t10-/m1/s1
InChIKeyBZFIDXXWDJUCFS-SNVBAGLBSA-N
MW349.43 g/mol
LogP0.51
Rot. Bonds5

About N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide

N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide (PubChem CID 1251787) has the molecular formula C13H19NO6S2 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide
PubChem CID1251787
Molecular FormulaC13H19NO6S2
Molecular Weight349.43 g/mol
Exact Mass349.07
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C13H19NO6S2/c1-14(10-6-7-21(15,16)9-10)22(17,18)11-4-5-12(19-2)13(8-11)20-3/h4-5,8,10H,6-7,9H2,1-3H3/t10-/m1/s1
InChIKeyBZFIDXXWDJUCFS-SNVBAGLBSA-N
XLogP0.51
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-methoxy-3-methylbenzenesulfonamide
CID 75905616
N-(1,1-dioxothiolan-3-yl)-4-methoxy-N,2,3-trimethylbenzenesulfonamide
CID 110758610
3-chloro-N-(1,1-dioxothiolan-3-yl)-N,4-dimethylbenzenesulfonamide
CID 47190072
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 47113368
3-chloro-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide
CID 47113430
methyl 4-[[(3S)-1,1-dioxothiolan-3-yl]-methylsulfamoyl]benzoate
CID 26526849
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 7260394
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide
CID 46300366
4-cyano-N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbenzenesulfonamide
CID 106832945
4-acetyl-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 3738114
4-(bromomethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 65481783
N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzamide
CID 7259607

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide (CID 1251787) is N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1OC.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide?
The InChIKey is BZFIDXXWDJUCFS-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H19NO6S2/c1-14(10-6-7-21(15,16)9-10)22(17,18)11-4-5-12(19-2)13(8-11)20-3/h4-5,8,10H,6-7,9H2,1-3H3/t10-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide has a molecular weight of 349.43 g/mol, XLogP of 0.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 1251787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).