N-(1,3-benzodioxol-5-yl)-N,2,4-trimethylbenzenesulfonamide

C16H17NO4S — CID 110752738

IUPACN-(1,3-benzodioxol-5-yl)-N,2,4-trimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C16H17NO4S/c1-11-4-7-16(12(2)8-11)22(18,19)17(3)13-5-6-14-15(9-13)21-10-20-14/h4-9H,10H2,1-3H3
InChIKeyRUGMPDDPEZWRAV-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.86
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-N,2,4-trimethylbenzenesulfonamide

N-(1,3-benzodioxol-5-yl)-N,2,4-trimethylbenzenesulfonamide (PubChem CID 110752738) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-N,2,4-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-N,2,4-trimethylbenzenesulfonamide
PubChem CID110752738
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-N,2,4-trimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C16H17NO4S/c1-11-4-7-16(12(2)8-11)22(18,19)17(3)13-5-6-14-15(9-13)21-10-20-14/h4-9H,10H2,1-3H3
InChIKeyRUGMPDDPEZWRAV-UHFFFAOYSA-N
XLogP2.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-N,5-dimethylbenzenesulfonamide
CID 110752872
N,2,4-trimethyl-N-quinoxalin-6-ylbenzenesulfonamide
CID 110869539
N-(1,3-benzodioxol-5-yl)-4-chloro-N-methylbenzenesulfonamide
CID 95969443
5-methyl-1,3-benzodioxole
CID 142082223
N-(3H-benzimidazol-5-yl)-N,2,4-trimethylbenzenesulfonamide
CID 110869231
1-(1,3-benzodioxol-5-yl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 113079658
methane;5-methyl-1,3-benzodioxole;1,4-xylene
CID 160857167
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluoro-N,3-dimethylbenzenesulfonamide
CID 110752869
(3S)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethylphenyl)sulfonylpyrrolidine
CID 94919311
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-N,2-dimethylbenzenesulfonamide
CID 110753670
1,3-benzodioxole;5-methyl-1,3-benzodioxole
CID 19894451
4-amino-N-(3,5-dimethylphenyl)-N,2-dimethylbenzenesulfonamide
CID 62002768

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-N,2,4-trimethylbenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-N,2,4-trimethylbenzenesulfonamide (CID 110752738) is N-(1,3-benzodioxol-5-yl)-N,2,4-trimethylbenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-N,2,4-trimethylbenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N,2,4-trimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)c2ccc3c(c2)OCO3)c(C)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-N,2,4-trimethylbenzenesulfonamide?
The InChIKey is RUGMPDDPEZWRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-11-4-7-16(12(2)8-11)22(18,19)17(3)13-5-6-14-15(9-13)21-10-20-14/h4-9H,10H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-N,2,4-trimethylbenzenesulfonamide?
N-(1,3-benzodioxol-5-yl)-N,2,4-trimethylbenzenesulfonamide has a molecular weight of 319.38 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-N,2,4-trimethylbenzenesulfonamide is sourced from PubChem (CID 110752738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).