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

C18H22N4O6S — CID 4842075

IUPAC4-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(NCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C18H22N4O6S/c1-21(2)8-7-20-29(25,26)14-4-5-15(16(10-14)22(23)24)19-11-13-3-6-17-18(9-13)28-12-27-17/h3-6,9-10,19-20H,7-8,11-12H2,1-2H3
InChIKeyJEDWNCRQSNLPMA-UHFFFAOYSA-N
MW422.46 g/mol
LogP1.78
Rot. Bonds9

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

4-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide (PubChem CID 4842075) has the molecular formula C18H22N4O6S and a molecular weight of 422.46 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
PubChem CID4842075
Molecular FormulaC18H22N4O6S
Molecular Weight422.46 g/mol
Exact Mass422.13
IUPAC Name4-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(NCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C18H22N4O6S/c1-21(2)8-7-20-29(25,26)14-4-5-15(16(10-14)22(23)24)19-11-13-3-6-17-18(9-13)28-12-27-17/h3-6,9-10,19-20H,7-8,11-12H2,1-2H3
InChIKeyJEDWNCRQSNLPMA-UHFFFAOYSA-N
XLogP1.78
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 51.78
H-Bond Donors ≤ 52
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-ylmethyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 18194942
N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-4-pyridinyl]methylamino]-3-nitrobenzenesulfonamide
CID 55638511
4-[(4-chlorophenyl)methylamino]-N-[3-(dimethylamino)propyl]-3-nitrobenzenesulfonamide
CID 11235673
N-[2-(dimethylamino)ethyl]-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142198
N-[2-(dimethylamino)ethyl]-4-[(2-morpholin-4-yl-3-pyridinyl)methylamino]-3-nitrobenzenesulfonamide
CID 46576670
N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide
CID 57404654
4-amino-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 43244697
4-(3-cyclohexyloxypropylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 55393883
N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-3-nitrobenzenesulfonamide
CID 55346473
N-[2-(dimethylamino)ethyl]-4-(4-methylanilino)-3-nitrobenzenesulfonamide
CID 9187411
N-(1,3-benzodioxol-5-ylmethyl)-2-nitrobenzenesulfonamide
CID 591042
4-(1,3-benzodioxol-5-ylmethylamino)-3-nitro-N-propan-2-ylbenzamide
CID 46681407

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide (CID 4842075) is 4-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide is CN(C)CCNS(=O)(=O)c1ccc(NCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide?
The InChIKey is JEDWNCRQSNLPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O6S/c1-21(2)8-7-20-29(25,26)14-4-5-15(16(10-14)22(23)24)19-11-13-3-6-17-18(9-13)28-12-27-17/h3-6,9-10,19-20H,7-8,11-12H2,1-2H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide?
4-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide has a molecular weight of 422.46 g/mol, XLogP of 1.78, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4842075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).