(NE)-N-[[1-(benzenesulfonyl)-4-bromo-6,7-dichloroindol-2-yl]methylidene]hydroxylamine

C15H9BrCl2N2O3S — CID 170426798

IUPAC(NE)-N-[[1-(benzenesulfonyl)-4-bromo-6,7-dichloroindol-2-yl]methylidene]hydroxylamine
SMILESO=S(=O)(c1ccccc1)n1c(/C=N/O)cc2c(Br)cc(Cl)c(Cl)c21
InChIInChI=1S/C15H9BrCl2N2O3S/c16-12-7-13(17)14(18)15-11(12)6-9(8-19-21)20(15)24(22,23)10-4-2-1-3-5-10/h1-8,21H/b19-8+
InChIKeyDJDAQUPGWLHUGW-UFWORHAWSA-N
MW448.13 g/mol
LogP4.76
Rot. Bonds3

About (NE)-N-[[1-(benzenesulfonyl)-4-bromo-6,7-dichloroindol-2-yl]methylidene]hydroxylamine

(NE)-N-[[1-(benzenesulfonyl)-4-bromo-6,7-dichloroindol-2-yl]methylidene]hydroxylamine (PubChem CID 170426798) has the molecular formula C15H9BrCl2N2O3S and a molecular weight of 448.13 g/mol. Its IUPAC name is (NE)-N-[[1-(benzenesulfonyl)-4-bromo-6,7-dichloroindol-2-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[1-(benzenesulfonyl)-4-bromo-6,7-dichloroindol-2-yl]methylidene]hydroxylamine
PubChem CID170426798
Molecular FormulaC15H9BrCl2N2O3S
Molecular Weight448.13 g/mol
Exact Mass445.89
IUPAC Name(NE)-N-[[1-(benzenesulfonyl)-4-bromo-6,7-dichloroindol-2-yl]methylidene]hydroxylamine
SMILESO=S(=O)(c1ccccc1)n1c(/C=N/O)cc2c(Br)cc(Cl)c(Cl)c21
InChIInChI=1S/C15H9BrCl2N2O3S/c16-12-7-13(17)14(18)15-11(12)6-9(8-19-21)20(15)24(22,23)10-4-2-1-3-5-10/h1-8,21H/b19-8+
InChIKeyDJDAQUPGWLHUGW-UFWORHAWSA-N
XLogP4.76
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.13
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-[[1-(benzenesulfonyl)-4-bromo-6,7-dichloroindol-2-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[1-(benzenesulfonyl)-4-bromo-6,7-dichloroindol-2-yl]methylidene]hydroxylamine (CID 170426798) is (NE)-N-[[1-(benzenesulfonyl)-4-bromo-6,7-dichloroindol-2-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[1-(benzenesulfonyl)-4-bromo-6,7-dichloroindol-2-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[1-(benzenesulfonyl)-4-bromo-6,7-dichloroindol-2-yl]methylidene]hydroxylamine is O=S(=O)(c1ccccc1)n1c(/C=N/O)cc2c(Br)cc(Cl)c(Cl)c21.
What is the InChIKey of (NE)-N-[[1-(benzenesulfonyl)-4-bromo-6,7-dichloroindol-2-yl]methylidene]hydroxylamine?
The InChIKey is DJDAQUPGWLHUGW-UFWORHAWSA-N. The full InChI is InChI=1S/C15H9BrCl2N2O3S/c16-12-7-13(17)14(18)15-11(12)6-9(8-19-21)20(15)24(22,23)10-4-2-1-3-5-10/h1-8,21H/b19-8+.
What are the key properties of (NE)-N-[[1-(benzenesulfonyl)-4-bromo-6,7-dichloroindol-2-yl]methylidene]hydroxylamine?
(NE)-N-[[1-(benzenesulfonyl)-4-bromo-6,7-dichloroindol-2-yl]methylidene]hydroxylamine has a molecular weight of 448.13 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-(benzenesulfonyl)-4-bromo-6,7-dichloroindol-2-yl]methylidene]hydroxylamine is sourced from PubChem (CID 170426798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).