N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide

C17H18N2O6S — CID 46595810

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide
SMILESCCN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C17H18N2O6S/c1-3-18(10-13-7-8-15-16(9-13)25-11-24-15)26(22,23)17-6-4-5-14(12(17)2)19(20)21/h4-9H,3,10-11H2,1-2H3
InChIKeyMTOXUZFAMIXBRB-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.84
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide (PubChem CID 46595810) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide
PubChem CID46595810
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide
SMILESCCN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C17H18N2O6S/c1-3-18(10-13-7-8-15-16(9-13)25-11-24-15)26(22,23)17-6-4-5-14(12(17)2)19(20)21/h4-9H,3,10-11H2,1-2H3
InChIKeyMTOXUZFAMIXBRB-UHFFFAOYSA-N
XLogP2.84
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylquinoline-8-sulfonamide
CID 46529653
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-methylbenzenesulfonamide
CID 17402358
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,5-dimethylthiophene-3-sulfonamide
CID 86978552
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylethanesulfonamide
CID 61361658
N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-2-nitrobenzenesulfonamide
CID 3184178
N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-N-ethylbenzenesulfonamide
CID 55374293
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzamide
CID 17401270
3-[ethyl-(2-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 61007014
N-(1,3-benzodioxol-5-ylmethyl)-2-nitrobenzenesulfonamide
CID 591042
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 70293509
N-(2-cyanopropyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide
CID 61384880
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-chloro-N-ethylpyridine-3-sulfonamide
CID 55767222

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide (CID 46595810) is N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide is CCN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide?
The InChIKey is MTOXUZFAMIXBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-3-18(10-13-7-8-15-16(9-13)25-11-24-15)26(22,23)17-6-4-5-14(12(17)2)19(20)21/h4-9H,3,10-11H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide has a molecular weight of 378.41 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 46595810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).