N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide

C15H14FNO4S — CID 892399

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C15H14FNO4S/c1-10-6-12(3-4-13(10)16)22(18,19)17-8-11-2-5-14-15(7-11)21-9-20-14/h2-7,17H,8-9H2,1H3
InChIKeyJVCAXPTUXSMQRU-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.34
Rot. Bonds4

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

N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide (PubChem CID 892399) has the molecular formula C15H14FNO4S and a molecular weight of 323.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide
PubChem CID892399
Molecular FormulaC15H14FNO4S
Molecular Weight323.35 g/mol
Exact Mass323.06
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C15H14FNO4S/c1-10-6-12(3-4-13(10)16)22(18,19)17-8-11-2-5-14-15(7-11)21-9-20-14/h2-7,17H,8-9H2,1H3
InChIKeyJVCAXPTUXSMQRU-UHFFFAOYSA-N
XLogP2.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-Benzodioxol-5-ylmethyl)-4-fluorobenzenesulfonamide
CID 591049
N-(1,3-benzodioxol-5-ylmethyl)-3-fluorobenzenesulfonamide
CID 852223
N-(1,3-benzodioxol-5-ylmethyl)-5-ethoxy-2,4-dimethylbenzenesulfonamide
CID 1288666
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)-3,4-dimethylbenzenesulfonamide
CID 794476
N-(1,3-benzodioxol-5-ylmethyl)-4-isopropylbenzenesulfonamide
CID 802230
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzenesulfonamide
CID 844110
N-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]ethyl]acetamide
CID 1075604
N-Benzo[1,3]dioxol-5-ylmethyl-3-(morpholine-4-sulfonyl)-benzenesulfonamide
CID 656285
3-(((1,3-Dioxaindan-5-yl)methyl)sulfamoyl)benzoic acid
CID 2412063
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-4-fluoro-benzenesulfonamide
CID 646521

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide (CID 892399) is N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)ccc1F.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide?
The InChIKey is JVCAXPTUXSMQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO4S/c1-10-6-12(3-4-13(10)16)22(18,19)17-8-11-2-5-14-15(7-11)21-9-20-14/h2-7,17H,8-9H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide has a molecular weight of 323.35 g/mol, XLogP of 2.34, 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)-4-fluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 892399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).