4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide

C19H24N4O6S — CID 18194942

IUPAC4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(N(C)Cc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C19H24N4O6S/c1-21(2)9-8-20-30(26,27)15-5-6-16(17(11-15)23(24)25)22(3)12-14-4-7-18-19(10-14)29-13-28-18/h4-7,10-11,20H,8-9,12-13H2,1-3H3
InChIKeyNMIDXBSWNFMYIU-UHFFFAOYSA-N
MW436.49 g/mol
LogP1.80
Rot. Bonds9

About 4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide

4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide (PubChem CID 18194942) has the molecular formula C19H24N4O6S and a molecular weight of 436.49 g/mol. Its IUPAC name is 4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
PubChem CID18194942
Molecular FormulaC19H24N4O6S
Molecular Weight436.49 g/mol
Exact Mass436.14
IUPAC Name4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(N(C)Cc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C19H24N4O6S/c1-21(2)9-8-20-30(26,27)15-5-6-16(17(11-15)23(24)25)22(3)12-14-4-7-18-19(10-14)29-13-28-18/h4-7,10-11,20H,8-9,12-13H2,1-3H3
InChIKeyNMIDXBSWNFMYIU-UHFFFAOYSA-N
XLogP1.80
TPSA114.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 4842075
N-[2-(dimethylamino)ethyl]-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 55370415
N-[2-(dimethylamino)ethyl]-4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 55346987
4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-nitrobenzonitrile
CID 16796293
4-amino-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 43244697
N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 90485725
N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide
CID 57404654
N-[2-(dimethylamino)ethyl]-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142198
4-[(4-ethylphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 9113595
4-[(3,4-dichlorophenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 9183682
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide
CID 55438292
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 26440731

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide (CID 18194942) is 4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide is CN(C)CCNS(=O)(=O)c1ccc(N(C)Cc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide?
The InChIKey is NMIDXBSWNFMYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O6S/c1-21(2)9-8-20-30(26,27)15-5-6-16(17(11-15)23(24)25)22(3)12-14-4-7-18-19(10-14)29-13-28-18/h4-7,10-11,20H,8-9,12-13H2,1-3H3.
What are the key properties of 4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide?
4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide has a molecular weight of 436.49 g/mol, XLogP of 1.80, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 18194942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).