N-(1,3-benzodioxol-5-yl)-N-ethyl-4-methylsulfanylbenzenesulfonamide

C16H17NO4S2 — CID 100517507

IUPACN-(1,3-benzodioxol-5-yl)-N-ethyl-4-methylsulfanylbenzenesulfonamide
SMILESCCN(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C16H17NO4S2/c1-3-17(12-4-9-15-16(10-12)21-11-20-15)23(18,19)14-7-5-13(22-2)6-8-14/h4-10H,3,11H2,1-2H3
InChIKeyKQQGYKIHYGMQTM-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.35
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-N-ethyl-4-methylsulfanylbenzenesulfonamide

N-(1,3-benzodioxol-5-yl)-N-ethyl-4-methylsulfanylbenzenesulfonamide (PubChem CID 100517507) has the molecular formula C16H17NO4S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-N-ethyl-4-methylsulfanylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-N-ethyl-4-methylsulfanylbenzenesulfonamide
PubChem CID100517507
Molecular FormulaC16H17NO4S2
Molecular Weight351.45 g/mol
Exact Mass351.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-N-ethyl-4-methylsulfanylbenzenesulfonamide
SMILESCCN(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C16H17NO4S2/c1-3-17(12-4-9-15-16(10-12)21-11-20-15)23(18,19)14-7-5-13(22-2)6-8-14/h4-10H,3,11H2,1-2H3
InChIKeyKQQGYKIHYGMQTM-UHFFFAOYSA-N
XLogP3.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-N-ethyl-4-methoxybenzenesulfonamide
CID 3670395
N-(1,3-benzodioxol-5-yl)-N-ethylnaphthalene-2-sulfonamide
CID 3750088
methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)sulfonylamino]acetate
CID 100518601
N-(3-chloro-4-methylphenyl)-N-ethyl-4-methylsulfanylbenzenesulfonamide
CID 100517948
N-(1,3-benzodioxol-5-yl)-N-ethyl-2-fluorobenzenesulfonamide
CID 3434417
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-nitrobenzenesulfonamide
CID 100528191
N-ethyl-4-methylsulfanyl-N-(3-nitrophenyl)benzenesulfonamide
CID 100518669
ethyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate
CID 100503153
methyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate
CID 100503125
N-(1,3-benzodioxol-5-yl)-3,5-dichloro-N-ethyl-2-hydroxybenzenesulfonamide
CID 3875916
N-[4-(azepane-1-carbonyl)phenyl]-N-ethyl-4-methylsulfanylbenzenesulfonamide
CID 28591584
N-[2-(diethylamino)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide
CID 3290706

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-N-ethyl-4-methylsulfanylbenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-N-ethyl-4-methylsulfanylbenzenesulfonamide (CID 100517507) is N-(1,3-benzodioxol-5-yl)-N-ethyl-4-methylsulfanylbenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-N-ethyl-4-methylsulfanylbenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N-ethyl-4-methylsulfanylbenzenesulfonamide is CCN(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-N-ethyl-4-methylsulfanylbenzenesulfonamide?
The InChIKey is KQQGYKIHYGMQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S2/c1-3-17(12-4-9-15-16(10-12)21-11-20-15)23(18,19)14-7-5-13(22-2)6-8-14/h4-10H,3,11H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-N-ethyl-4-methylsulfanylbenzenesulfonamide?
N-(1,3-benzodioxol-5-yl)-N-ethyl-4-methylsulfanylbenzenesulfonamide has a molecular weight of 351.45 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-N-ethyl-4-methylsulfanylbenzenesulfonamide is sourced from PubChem (CID 100517507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).