4-bromo-N-[(1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]benzenesulfonamide

C15H13BrN2O4S2 — CID 3887466

IUPAC4-bromo-N-[(1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]benzenesulfonamide
SMILESO=S1(=O)CCC(=NNS(=O)(=O)c2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C15H13BrN2O4S2/c16-11-5-7-12(8-6-11)24(21,22)18-17-14-9-10-23(19,20)15-4-2-1-3-13(14)15/h1-8,18H,9-10H2
InChIKeyRBTDUYXPKJFQCA-UHFFFAOYSA-N
MW429.32 g/mol
LogP2.31
Rot. Bonds3

About 4-bromo-N-[(1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]benzenesulfonamide

4-bromo-N-[(1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]benzenesulfonamide (PubChem CID 3887466) has the molecular formula C15H13BrN2O4S2 and a molecular weight of 429.32 g/mol. Its IUPAC name is 4-bromo-N-[(1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]benzenesulfonamide
PubChem CID3887466
Molecular FormulaC15H13BrN2O4S2
Molecular Weight429.32 g/mol
Exact Mass427.95
IUPAC Name4-bromo-N-[(1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]benzenesulfonamide
SMILESO=S1(=O)CCC(=NNS(=O)(=O)c2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C15H13BrN2O4S2/c16-11-5-7-12(8-6-11)24(21,22)18-17-14-9-10-23(19,20)15-4-2-1-3-13(14)15/h1-8,18H,9-10H2
InChIKeyRBTDUYXPKJFQCA-UHFFFAOYSA-N
XLogP2.31
TPSA92.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 4-bromo-N-[(1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]benzenesulfonamide (CID 3887466) is 4-bromo-N-[(1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]benzenesulfonamide is O=S1(=O)CCC(=NNS(=O)(=O)c2ccc(Br)cc2)c2ccccc21.
What is the InChIKey of 4-bromo-N-[(1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]benzenesulfonamide?
The InChIKey is RBTDUYXPKJFQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O4S2/c16-11-5-7-12(8-6-11)24(21,22)18-17-14-9-10-23(19,20)15-4-2-1-3-13(14)15/h1-8,18H,9-10H2.
What are the key properties of 4-bromo-N-[(1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]benzenesulfonamide?
4-bromo-N-[(1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]benzenesulfonamide has a molecular weight of 429.32 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]benzenesulfonamide is sourced from PubChem (CID 3887466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).