N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzenesulfonamide

C16H17NO4S — CID 794476

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C16H17NO4S/c1-11-3-5-14(7-12(11)2)22(18,19)17-9-13-4-6-15-16(8-13)21-10-20-15/h3-8,17H,9-10H2,1-2H3
InChIKeyRQTWBPULGVBCGN-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.51
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzenesulfonamide (PubChem CID 794476) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzenesulfonamide
PubChem CID794476
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C16H17NO4S/c1-11-3-5-14(7-12(11)2)22(18,19)17-9-13-4-6-15-16(8-13)21-10-20-15/h3-8,17H,9-10H2,1-2H3
InChIKeyRQTWBPULGVBCGN-UHFFFAOYSA-N
XLogP2.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-(3,4-Dimethoxyphenyl)ethyl)benzenesulfonamide
CID 748770
N-(1,3-Benzodioxol-5-ylmethyl)-4-fluorobenzenesulfonamide
CID 591049
N-(1,3-benzodioxol-5-ylmethyl)-3-fluorobenzenesulfonamide
CID 852223
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzene-1-sulfonamide
CID 703894
N-(1,3-benzodioxol-5-ylmethyl)-5-ethoxy-2,4-dimethylbenzenesulfonamide
CID 1288666
4-{2-[(3,4-Dimethoxybenzyl)amino]ethyl}benzenesulfonamide
CID 4722332
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide
CID 741468
N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethylbenzenesulfonamide
CID 784805
N-(1,3-benzodioxol-5-ylmethyl)-4-isopropylbenzenesulfonamide
CID 802230
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzenesulfonamide
CID 844110
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide
CID 892399
N-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 8470294

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzenesulfonamide (CID 794476) is N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzenesulfonamide?
The InChIKey is RQTWBPULGVBCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-11-3-5-14(7-12(11)2)22(18,19)17-9-13-4-6-15-16(8-13)21-10-20-15/h3-8,17H,9-10H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzenesulfonamide has a molecular weight of 319.38 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 794476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).