N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide

C17H18N2O7S — CID 51248989

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)CC1COc2ccccc2O1
InChIInChI=1S/C17H18N2O7S/c1-18(10-13-11-25-14-5-3-4-6-15(14)26-13)27(22,23)17-9-12(19(20)21)7-8-16(17)24-2/h3-9,13H,10-11H2,1-2H3
InChIKeyYNRLKDKVXROMHQ-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.06
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide (PubChem CID 51248989) has the molecular formula C17H18N2O7S and a molecular weight of 394.41 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
PubChem CID51248989
Molecular FormulaC17H18N2O7S
Molecular Weight394.41 g/mol
Exact Mass394.08
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)CC1COc2ccccc2O1
InChIInChI=1S/C17H18N2O7S/c1-18(10-13-11-25-14-5-3-4-6-15(14)26-13)27(22,23)17-9-12(19(20)21)7-8-16(17)24-2/h3-9,13H,10-11H2,1-2H3
InChIKeyYNRLKDKVXROMHQ-UHFFFAOYSA-N
XLogP2.06
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 8566479
N-(2-hydroxyethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 15590967
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-nitroaniline
CID 43009208
methyl 2-[(2-methoxy-5-nitrophenyl)sulfonyl-methylamino]acetate
CID 43408385
N-[2-(dimethylamino)ethyl]-2-methoxy-5-nitro-N-phenylbenzenesulfonamide
CID 60604235
N-(1-aminopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 119982430
N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-methoxy-N,5-dimethylbenzenesulfonamide
CID 8841604
N-(3-amino-2,2-dimethylpropyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119991442
N-cyclopropyl-2-methoxy-5-nitro-N-[[(3S)-oxolan-3-yl]methyl]benzenesulfonamide
CID 39697483
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(3-nitrophenoxy)acetamide
CID 8586814
N-(1-hydroxypropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 115776368
[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 43009573

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide (CID 51248989) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide is COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)CC1COc2ccccc2O1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide?
The InChIKey is YNRLKDKVXROMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O7S/c1-18(10-13-11-25-14-5-3-4-6-15(14)26-13)27(22,23)17-9-12(19(20)21)7-8-16(17)24-2/h3-9,13H,10-11H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide has a molecular weight of 394.41 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 51248989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).