4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide

C22H21N3O6S — CID 4780898

IUPAC4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H21N3O6S/c26-25(27)20-15-18(32(28,29)24-17-4-2-1-3-5-17)7-8-19(20)23-11-10-16-6-9-21-22(14-16)31-13-12-30-21/h1-9,14-15,23-24H,10-13H2
InChIKeyOXCUILDEDYBKGE-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.82
Rot. Bonds8

About 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide

4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide (PubChem CID 4780898) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide
PubChem CID4780898
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Name4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H21N3O6S/c26-25(27)20-15-18(32(28,29)24-17-4-2-1-3-5-17)7-8-19(20)23-11-10-16-6-9-21-22(14-16)31-13-12-30-21/h1-9,14-15,23-24H,10-13H2
InChIKeyOXCUILDEDYBKGE-UHFFFAOYSA-N
XLogP3.82
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.82
H-Bond Donors ≤ 52
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

4-[2-(4-methoxyphenyl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 3953859
4-(2-methoxyethylamino)-3-nitro-N-phenylbenzenesulfonamide
CID 9186192
3-nitro-N-phenyl-4-(3-propan-2-yloxypropylamino)benzenesulfonamide
CID 9110863
4-[(4-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 9282022
N-[4-(benzylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 112981976
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline
CID 33106856
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-nitropyridin-1-ium-2-amine
CID 9113187
4-[(2-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 4546481
4-[(1-methoxycyclobutyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 133459971
4-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 4842075
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 27664660
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 17451134

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide (CID 4780898) is 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1NCCc1ccc2c(c1)OCCO2.
What is the InChIKey of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide?
The InChIKey is OXCUILDEDYBKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S/c26-25(27)20-15-18(32(28,29)24-17-4-2-1-3-5-17)7-8-19(20)23-11-10-16-6-9-21-22(14-16)31-13-12-30-21/h1-9,14-15,23-24H,10-13H2.
What are the key properties of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide?
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide has a molecular weight of 455.49 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 4780898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).