(NE)-N-[6,6-bis(benzenesulfonyl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine

C19H19NO5S2 — CID 135067019

IUPAC(NE)-N-[6,6-bis(benzenesulfonyl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
SMILESO=S(=O)(c1ccccc1)C1(S(=O)(=O)c2ccccc2)CC2C/C(=N\O)C1C2
InChIInChI=1S/C19H19NO5S2/c21-20-18-12-14-11-17(18)19(13-14,26(22,23)15-7-3-1-4-8-15)27(24,25)16-9-5-2-6-10-16/h1-10,14,17,21H,11-13H2/b20-18+
InChIKeyMNISJTZAOIZSGE-CZIZESTLSA-N
MW405.50 g/mol
LogP2.89
Rot. Bonds4

About (NE)-N-[6,6-bis(benzenesulfonyl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine

(NE)-N-[6,6-bis(benzenesulfonyl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine (PubChem CID 135067019) has the molecular formula C19H19NO5S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is (NE)-N-[6,6-bis(benzenesulfonyl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[6,6-bis(benzenesulfonyl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
PubChem CID135067019
Molecular FormulaC19H19NO5S2
Molecular Weight405.50 g/mol
Exact Mass405.07
IUPAC Name(NE)-N-[6,6-bis(benzenesulfonyl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
SMILESO=S(=O)(c1ccccc1)C1(S(=O)(=O)c2ccccc2)CC2C/C(=N\O)C1C2
InChIInChI=1S/C19H19NO5S2/c21-20-18-12-14-11-17(18)19(13-14,26(22,23)15-7-3-1-4-8-15)27(24,25)16-9-5-2-6-10-16/h1-10,14,17,21H,11-13H2/b20-18+
InChIKeyMNISJTZAOIZSGE-CZIZESTLSA-N
XLogP2.89
TPSA100.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[6,6-bis(benzenesulfonyl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
The IUPAC name of (NE)-N-[6,6-bis(benzenesulfonyl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine (CID 135067019) is (NE)-N-[6,6-bis(benzenesulfonyl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[6,6-bis(benzenesulfonyl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[6,6-bis(benzenesulfonyl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine is O=S(=O)(c1ccccc1)C1(S(=O)(=O)c2ccccc2)CC2C/C(=N\O)C1C2.
What is the InChIKey of (NE)-N-[6,6-bis(benzenesulfonyl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
The InChIKey is MNISJTZAOIZSGE-CZIZESTLSA-N. The full InChI is InChI=1S/C19H19NO5S2/c21-20-18-12-14-11-17(18)19(13-14,26(22,23)15-7-3-1-4-8-15)27(24,25)16-9-5-2-6-10-16/h1-10,14,17,21H,11-13H2/b20-18+.
What are the key properties of (NE)-N-[6,6-bis(benzenesulfonyl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
(NE)-N-[6,6-bis(benzenesulfonyl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine has a molecular weight of 405.50 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[6,6-bis(benzenesulfonyl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine is sourced from PubChem (CID 135067019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).