N-[(3-bromo-N-formyl-4-methylanilino)disulfanyl]-N-(3-bromo-4-methylphenyl)formamide

C16H14Br2N2O2S2 — CID 57257684

IUPACN-[(3-bromo-N-formyl-4-methylanilino)disulfanyl]-N-(3-bromo-4-methylphenyl)formamide
SMILESCc1ccc(N(C=O)SSN(C=O)c2ccc(C)c(Br)c2)cc1Br
InChIInChI=1S/C16H14Br2N2O2S2/c1-11-3-5-13(7-15(11)17)19(9-21)23-24-20(10-22)14-6-4-12(2)16(18)8-14/h3-10H,1-2H3
InChIKeyKDIXFXRMFGKIDJ-UHFFFAOYSA-N
MW490.24 g/mol
LogP5.67
Rot. Bonds7

About N-[(3-bromo-N-formyl-4-methylanilino)disulfanyl]-N-(3-bromo-4-methylphenyl)formamide

N-[(3-bromo-N-formyl-4-methylanilino)disulfanyl]-N-(3-bromo-4-methylphenyl)formamide (PubChem CID 57257684) has the molecular formula C16H14Br2N2O2S2 and a molecular weight of 490.24 g/mol. Its IUPAC name is N-[(3-bromo-N-formyl-4-methylanilino)disulfanyl]-N-(3-bromo-4-methylphenyl)formamide.

Molecular Properties

Compound NameN-[(3-bromo-N-formyl-4-methylanilino)disulfanyl]-N-(3-bromo-4-methylphenyl)formamide
PubChem CID57257684
Molecular FormulaC16H14Br2N2O2S2
Molecular Weight490.24 g/mol
Exact Mass487.89
IUPAC NameN-[(3-bromo-N-formyl-4-methylanilino)disulfanyl]-N-(3-bromo-4-methylphenyl)formamide
SMILESCc1ccc(N(C=O)SSN(C=O)c2ccc(C)c(Br)c2)cc1Br
InChIInChI=1S/C16H14Br2N2O2S2/c1-11-3-5-13(7-15(11)17)19(9-21)23-24-20(10-22)14-6-4-12(2)16(18)8-14/h3-10H,1-2H3
InChIKeyKDIXFXRMFGKIDJ-UHFFFAOYSA-N
XLogP5.67
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.24
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-N-formyl-4-methylanilino)disulfanyl]-N-(3-bromo-4-methylphenyl)formamide?
The IUPAC name of N-[(3-bromo-N-formyl-4-methylanilino)disulfanyl]-N-(3-bromo-4-methylphenyl)formamide (CID 57257684) is N-[(3-bromo-N-formyl-4-methylanilino)disulfanyl]-N-(3-bromo-4-methylphenyl)formamide.
What is the SMILES notation for N-[(3-bromo-N-formyl-4-methylanilino)disulfanyl]-N-(3-bromo-4-methylphenyl)formamide?
The canonical SMILES for N-[(3-bromo-N-formyl-4-methylanilino)disulfanyl]-N-(3-bromo-4-methylphenyl)formamide is Cc1ccc(N(C=O)SSN(C=O)c2ccc(C)c(Br)c2)cc1Br.
What is the InChIKey of N-[(3-bromo-N-formyl-4-methylanilino)disulfanyl]-N-(3-bromo-4-methylphenyl)formamide?
The InChIKey is KDIXFXRMFGKIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2N2O2S2/c1-11-3-5-13(7-15(11)17)19(9-21)23-24-20(10-22)14-6-4-12(2)16(18)8-14/h3-10H,1-2H3.
What are the key properties of N-[(3-bromo-N-formyl-4-methylanilino)disulfanyl]-N-(3-bromo-4-methylphenyl)formamide?
N-[(3-bromo-N-formyl-4-methylanilino)disulfanyl]-N-(3-bromo-4-methylphenyl)formamide has a molecular weight of 490.24 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-N-formyl-4-methylanilino)disulfanyl]-N-(3-bromo-4-methylphenyl)formamide is sourced from PubChem (CID 57257684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).