2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide

C22H21N3O7S — CID 32682402

IUPAC2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H21N3O7S/c1-24(13-15-7-10-20-21(11-15)32-14-31-20)18-9-8-16(25(26)27)12-22(18)33(28,29)23-17-5-3-4-6-19(17)30-2/h3-12,23H,13-14H2,1-2H3
InChIKeyLDBNTTNNAPKBHD-UHFFFAOYSA-N
MW471.49 g/mol
LogP3.77
Rot. Bonds8

About 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide

2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide (PubChem CID 32682402) has the molecular formula C22H21N3O7S and a molecular weight of 471.49 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
PubChem CID32682402
Molecular FormulaC22H21N3O7S
Molecular Weight471.49 g/mol
Exact Mass471.11
IUPAC Name2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H21N3O7S/c1-24(13-15-7-10-20-21(11-15)32-14-31-20)18-9-8-16(25(26)27)12-22(18)33(28,29)23-17-5-3-4-6-19(17)30-2/h3-12,23H,13-14H2,1-2H3
InChIKeyLDBNTTNNAPKBHD-UHFFFAOYSA-N
XLogP3.77
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[butyl(methyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 18074929
2-methoxy-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3627288
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-3-[(2-methoxyphenyl)sulfamoyl]-N-methylbenzamide
CID 17453736
2-(benzylamino)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 9186751
2-[(2,5-dimethoxyphenyl)methylamino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 31663976
N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 2834884
N-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 16836899
2-[(4-hydroxycyclohexyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 18206343
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzamide
CID 24502130
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-5-nitrobenzenesulfonamide
CID 18092796
N-[2-(difluoromethoxy)phenyl]-2-methoxy-5-nitrobenzenesulfonamide
CID 8822909
2-methoxy-5-nitro-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide
CID 18141956

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide (CID 32682402) is 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide is COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide?
The InChIKey is LDBNTTNNAPKBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O7S/c1-24(13-15-7-10-20-21(11-15)32-14-31-20)18-9-8-16(25(26)27)12-22(18)33(28,29)23-17-5-3-4-6-19(17)30-2/h3-12,23H,13-14H2,1-2H3.
What are the key properties of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide?
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide has a molecular weight of 471.49 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 32682402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).