4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-nitrobenzenesulfonamide

C15H15N3O6S — CID 4851822

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ccc3c(c2)OCCCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15N3O6S/c16-25(21,22)11-3-4-12(13(9-11)18(19)20)17-10-2-5-14-15(8-10)24-7-1-6-23-14/h2-5,8-9,17H,1,6-7H2,(H2,16,21,22)
InChIKeyAYSXTWSKUXDECR-UHFFFAOYSA-N
MW365.37 g/mol
LogP2.15
Rot. Bonds4

About 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-nitrobenzenesulfonamide

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-nitrobenzenesulfonamide (PubChem CID 4851822) has the molecular formula C15H15N3O6S and a molecular weight of 365.37 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-nitrobenzenesulfonamide
PubChem CID4851822
Molecular FormulaC15H15N3O6S
Molecular Weight365.37 g/mol
Exact Mass365.07
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ccc3c(c2)OCCCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15N3O6S/c16-25(21,22)11-3-4-12(13(9-11)18(19)20)17-10-2-5-14-15(8-10)24-7-1-6-23-14/h2-5,8-9,17H,1,6-7H2,(H2,16,21,22)
InChIKeyAYSXTWSKUXDECR-UHFFFAOYSA-N
XLogP2.15
TPSA133.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 52.15
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

sodium 5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonate
CID 5489760
3-amino-4-(1,3-benzodioxol-5-ylamino)benzenesulfonamide
CID 43153447
3-nitro-4-[4-(piperidin-1-ylmethyl)anilino]benzenesulfonamide
CID 108776114
4-(3-cyclopentyloxyanilino)-3-nitrobenzenesulfonamide
CID 55680633
3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzenesulfonamide
CID 133347698
4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-nitrobenzenesulfonamide
CID 7776848
N-(1-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 86689321
1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-iodobenzene-1,4-diamine
CID 66094966
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
4-[(4-ethyloxan-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 90410818
2-amino-4-(2-nitro-4-sulfoanilino)benzenesulfonic acid
CID 88722805
4-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-3-nitrobenzenesulfonamide
CID 133436009

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-nitrobenzenesulfonamide (CID 4851822) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-nitrobenzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ccc3c(c2)OCCCO3)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-nitrobenzenesulfonamide?
The InChIKey is AYSXTWSKUXDECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O6S/c16-25(21,22)11-3-4-12(13(9-11)18(19)20)17-10-2-5-14-15(8-10)24-7-1-6-23-14/h2-5,8-9,17H,1,6-7H2,(H2,16,21,22).
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-nitrobenzenesulfonamide?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-nitrobenzenesulfonamide has a molecular weight of 365.37 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4851822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).