2-(4-bromophenyl)-1-cyano-N-(4-methoxyphenyl)ethenesulfonamide

C16H13BrN2O3S — CID 68944818

IUPAC2-(4-bromophenyl)-1-cyano-N-(4-methoxyphenyl)ethenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)C(C#N)=Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H13BrN2O3S/c1-22-15-8-6-14(7-9-15)19-23(20,21)16(11-18)10-12-2-4-13(17)5-3-12/h2-10,19H,1H3
InChIKeyKKFVIBKBYANTQC-UHFFFAOYSA-N
MW393.26 g/mol
LogP3.76
Rot. Bonds5

About 2-(4-bromophenyl)-1-cyano-N-(4-methoxyphenyl)ethenesulfonamide

2-(4-bromophenyl)-1-cyano-N-(4-methoxyphenyl)ethenesulfonamide (PubChem CID 68944818) has the molecular formula C16H13BrN2O3S and a molecular weight of 393.26 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-cyano-N-(4-methoxyphenyl)ethenesulfonamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-cyano-N-(4-methoxyphenyl)ethenesulfonamide
PubChem CID68944818
Molecular FormulaC16H13BrN2O3S
Molecular Weight393.26 g/mol
Exact Mass391.98
IUPAC Name2-(4-bromophenyl)-1-cyano-N-(4-methoxyphenyl)ethenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)C(C#N)=Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H13BrN2O3S/c1-22-15-8-6-14(7-9-15)19-23(20,21)16(11-18)10-12-2-4-13(17)5-3-12/h2-10,19H,1H3
InChIKeyKKFVIBKBYANTQC-UHFFFAOYSA-N
XLogP3.76
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(4-bromophenyl)-1-cyano-N-(4-methoxyphenyl)ethenesulfonamide
CID 25052714
(Z)-1-cyano-2-(3,5-dimethoxyphenyl)-N-(4-methoxyphenyl)ethenesulfonamide
CID 68942999
1-cyano-2-(3,4-dichlorophenyl)-N-(4-methoxyphenyl)ethenesulfonamide
CID 68940089
(Z)-1-cyano-2-(2,6-dimethoxyphenyl)-N-(4-methoxyphenyl)ethenesulfonamide
CID 68941943
1-cyano-2-(2,5-dimethoxyphenyl)-N-(4-methoxyphenyl)ethenesulfonamide
CID 68946474
(Z)-N-(4-bromophenyl)-1-cyano-2-(2,3,4-trimethoxyphenyl)ethenesulfonamide
CID 68942768
1-cyano-N-(4-methoxyphenyl)-2-methylsulfanylethenesulfonamide
CID 68947212
N-(4-bromophenyl)-1-cyano-2-(2-hydroxyphenyl)ethenesulfonamide
CID 68944799
1-[(Z)-2-cyano-2-[4-(sulfamoylamino)phenyl]ethenyl]-4-methoxybenzene
CID 23508390
(Z)-N-(4-bromophenyl)-1-cyano-2-(3-methylthiophen-2-yl)ethenesulfonamide
CID 68944443
(Z)-3-(4-bromophenyl)-2-methoxy-N-(4-methoxyphenyl)prop-2-enamide
CID 56968849
2-[(4-methoxyphenyl)methylidene]propanedinitrile
CID 2063

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-cyano-N-(4-methoxyphenyl)ethenesulfonamide?
The IUPAC name of 2-(4-bromophenyl)-1-cyano-N-(4-methoxyphenyl)ethenesulfonamide (CID 68944818) is 2-(4-bromophenyl)-1-cyano-N-(4-methoxyphenyl)ethenesulfonamide.
What is the SMILES notation for 2-(4-bromophenyl)-1-cyano-N-(4-methoxyphenyl)ethenesulfonamide?
The canonical SMILES for 2-(4-bromophenyl)-1-cyano-N-(4-methoxyphenyl)ethenesulfonamide is COc1ccc(NS(=O)(=O)C(C#N)=Cc2ccc(Br)cc2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-1-cyano-N-(4-methoxyphenyl)ethenesulfonamide?
The InChIKey is KKFVIBKBYANTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O3S/c1-22-15-8-6-14(7-9-15)19-23(20,21)16(11-18)10-12-2-4-13(17)5-3-12/h2-10,19H,1H3.
What are the key properties of 2-(4-bromophenyl)-1-cyano-N-(4-methoxyphenyl)ethenesulfonamide?
2-(4-bromophenyl)-1-cyano-N-(4-methoxyphenyl)ethenesulfonamide has a molecular weight of 393.26 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-cyano-N-(4-methoxyphenyl)ethenesulfonamide is sourced from PubChem (CID 68944818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).