N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-methylbenzenesulfonamide

C15H14ClNO4S — CID 30173939

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-methylbenzenesulfonamide
SMILESCN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C15H14ClNO4S/c1-17(22(18,19)15-5-3-2-4-12(15)16)9-11-6-7-13-14(8-11)21-10-20-13/h2-8H,9-10H2,1H3
InChIKeyRCQUKAFRIPDGHP-UHFFFAOYSA-N
MW339.80 g/mol
LogP2.89
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-methylbenzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-methylbenzenesulfonamide (PubChem CID 30173939) has the molecular formula C15H14ClNO4S and a molecular weight of 339.80 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-methylbenzenesulfonamide
PubChem CID30173939
Molecular FormulaC15H14ClNO4S
Molecular Weight339.80 g/mol
Exact Mass339.03
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-methylbenzenesulfonamide
SMILESCN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C15H14ClNO4S/c1-17(22(18,19)15-5-3-2-4-12(15)16)9-11-6-7-13-14(8-11)21-10-20-13/h2-8H,9-10H2,1H3
InChIKeyRCQUKAFRIPDGHP-UHFFFAOYSA-N
XLogP2.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluoro-N-methylbenzenesulfonamide
CID 55559463
N-(1,3-benzodioxol-5-ylmethyl)-2,5-dibromo-N-methylbenzenesulfonamide
CID 30173853
1-(1,3-benzodioxol-5-yl)-N-(dimethylsulfamoyl)-N-methylmethanamine
CID 35312180
2-chloro-N-[(2-chlorophenyl)methyl]-N-methylbenzenesulfonamide
CID 7937774
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-N,2-dimethylbenzenesulfonamide
CID 110753670
4-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)sulfonylpiperidine
CID 46086954
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1162335
methyl 4-chloro-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)sulfamoyl]benzoate
CID 35306104
N-(1,3-benzodioxol-5-ylmethyl)-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 43029551
N,N-bis(1,3-benzodioxol-5-ylmethyl)-2-chlorobenzamide
CID 42776726
2-chloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 7937794
3-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-N,N-dimethylbenzenesulfonamide
CID 34549500

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-methylbenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-methylbenzenesulfonamide (CID 30173939) is N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-methylbenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-methylbenzenesulfonamide is CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-methylbenzenesulfonamide?
The InChIKey is RCQUKAFRIPDGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4S/c1-17(22(18,19)15-5-3-2-4-12(15)16)9-11-6-7-13-14(8-11)21-10-20-13/h2-8H,9-10H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-methylbenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-methylbenzenesulfonamide has a molecular weight of 339.80 g/mol, XLogP of 2.89, 4 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-ylmethyl)-2-chloro-N-methylbenzenesulfonamide is sourced from PubChem (CID 30173939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).