4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-nitrobenzenesulfonamide

C15H15N3O6S — CID 7776848

IUPAC4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NC[C@H]2COc3ccccc3O2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15N3O6S/c16-25(21,22)11-5-6-12(13(7-11)18(19)20)17-8-10-9-23-14-3-1-2-4-15(14)24-10/h1-7,10,17H,8-9H2,(H2,16,21,22)/t10-/m0/s1
InChIKeyRRTOSGUNHAFDKQ-JTQLQIEISA-N
MW365.37 g/mol
LogP1.49
Rot. Bonds5

About 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-nitrobenzenesulfonamide

4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-nitrobenzenesulfonamide (PubChem CID 7776848) has the molecular formula C15H15N3O6S and a molecular weight of 365.37 g/mol. Its IUPAC name is 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-nitrobenzenesulfonamide
PubChem CID7776848
Molecular FormulaC15H15N3O6S
Molecular Weight365.37 g/mol
Exact Mass365.07
IUPAC Name4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NC[C@H]2COc3ccccc3O2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15N3O6S/c16-25(21,22)11-5-6-12(13(7-11)18(19)20)17-8-10-9-23-14-3-1-2-4-15(14)24-10/h1-7,10,17H,8-9H2,(H2,16,21,22)/t10-/m0/s1
InChIKeyRRTOSGUNHAFDKQ-JTQLQIEISA-N
XLogP1.49
TPSA133.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 51.49
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-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-nitroaniline
CID 7858688
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
CID 3934566
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-5-nitrobenzonitrile
CID 7776835
3-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide
CID 67227080
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-nitroanilino)propanamide
CID 51537803
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
3-nitro-4-(2-oxaspiro[3.5]nonan-7-ylmethylamino)benzenesulfonamide
CID 67170490
4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrobenzenesulfonamide
CID 67126431
4-[(1,1-dihydroxythian-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 90410060
3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)benzenesulfonamide
CID 147332606
ethane;(3S)-3-[(sulfamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine
CID 91396275
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7432529

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-nitrobenzenesulfonamide (CID 7776848) is 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-nitrobenzenesulfonamide is NS(=O)(=O)c1ccc(NC[C@H]2COc3ccccc3O2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-nitrobenzenesulfonamide?
The InChIKey is RRTOSGUNHAFDKQ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15N3O6S/c16-25(21,22)11-5-6-12(13(7-11)18(19)20)17-8-10-9-23-14-3-1-2-4-15(14)24-10/h1-7,10,17H,8-9H2,(H2,16,21,22)/t10-/m0/s1.
What are the key properties of 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-nitrobenzenesulfonamide?
4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-nitrobenzenesulfonamide has a molecular weight of 365.37 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 7776848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).