(Z)-N-(4-bromophenyl)-1-cyano-2-(2,3,4-trimethoxyphenyl)ethenesulfonamide

C18H17BrN2O5S — CID 68942768

IUPAC(Z)-N-(4-bromophenyl)-1-cyano-2-(2,3,4-trimethoxyphenyl)ethenesulfonamide
SMILESCOc1ccc(/C=C(/C#N)S(=O)(=O)Nc2ccc(Br)cc2)c(OC)c1OC
InChIInChI=1S/C18H17BrN2O5S/c1-24-16-9-4-12(17(25-2)18(16)26-3)10-15(11-20)27(22,23)21-14-7-5-13(19)6-8-14/h4-10,21H,1-3H3/b15-10-
InChIKeyULBASNINMOMCFU-GDNBJRDFSA-N
MW453.31 g/mol
LogP3.78
Rot. Bonds7

About (Z)-N-(4-bromophenyl)-1-cyano-2-(2,3,4-trimethoxyphenyl)ethenesulfonamide

(Z)-N-(4-bromophenyl)-1-cyano-2-(2,3,4-trimethoxyphenyl)ethenesulfonamide (PubChem CID 68942768) has the molecular formula C18H17BrN2O5S and a molecular weight of 453.31 g/mol. Its IUPAC name is (Z)-N-(4-bromophenyl)-1-cyano-2-(2,3,4-trimethoxyphenyl)ethenesulfonamide.

Molecular Properties

Compound Name(Z)-N-(4-bromophenyl)-1-cyano-2-(2,3,4-trimethoxyphenyl)ethenesulfonamide
PubChem CID68942768
Molecular FormulaC18H17BrN2O5S
Molecular Weight453.31 g/mol
Exact Mass452.00
IUPAC Name(Z)-N-(4-bromophenyl)-1-cyano-2-(2,3,4-trimethoxyphenyl)ethenesulfonamide
SMILESCOc1ccc(/C=C(/C#N)S(=O)(=O)Nc2ccc(Br)cc2)c(OC)c1OC
InChIInChI=1S/C18H17BrN2O5S/c1-24-16-9-4-12(17(25-2)18(16)26-3)10-15(11-20)27(22,23)21-14-7-5-13(19)6-8-14/h4-10,21H,1-3H3/b15-10-
InChIKeyULBASNINMOMCFU-GDNBJRDFSA-N
XLogP3.78
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.31
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-1-cyano-N-(4-methoxyphenyl)ethenesulfonamide
CID 68944818
(E)-2-(4-bromophenyl)-1-cyano-N-(4-methoxyphenyl)ethenesulfonamide
CID 25052714
N-(4-bromophenyl)-1-cyano-2-(2-hydroxyphenyl)ethenesulfonamide
CID 68944799
1-cyano-2-(2,5-dimethoxyphenyl)-N-(4-methoxyphenyl)ethenesulfonamide
CID 68946474
(Z)-1-cyano-2-(2,6-dimethoxyphenyl)-N-(4-methoxyphenyl)ethenesulfonamide
CID 68941943
(Z)-N-(4-bromophenyl)-1-cyano-2-(3-methylthiophen-2-yl)ethenesulfonamide
CID 68944443
(E)-2-formyl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 88796286
2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 4175391
2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 68940910
4-bromo-N-[(2,3,4-trimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2590678
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 8865972
2-cyano-N-(4-hydroxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 4288774

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-bromophenyl)-1-cyano-2-(2,3,4-trimethoxyphenyl)ethenesulfonamide?
The IUPAC name of (Z)-N-(4-bromophenyl)-1-cyano-2-(2,3,4-trimethoxyphenyl)ethenesulfonamide (CID 68942768) is (Z)-N-(4-bromophenyl)-1-cyano-2-(2,3,4-trimethoxyphenyl)ethenesulfonamide.
What is the SMILES notation for (Z)-N-(4-bromophenyl)-1-cyano-2-(2,3,4-trimethoxyphenyl)ethenesulfonamide?
The canonical SMILES for (Z)-N-(4-bromophenyl)-1-cyano-2-(2,3,4-trimethoxyphenyl)ethenesulfonamide is COc1ccc(/C=C(/C#N)S(=O)(=O)Nc2ccc(Br)cc2)c(OC)c1OC.
What is the InChIKey of (Z)-N-(4-bromophenyl)-1-cyano-2-(2,3,4-trimethoxyphenyl)ethenesulfonamide?
The InChIKey is ULBASNINMOMCFU-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H17BrN2O5S/c1-24-16-9-4-12(17(25-2)18(16)26-3)10-15(11-20)27(22,23)21-14-7-5-13(19)6-8-14/h4-10,21H,1-3H3/b15-10-.
What are the key properties of (Z)-N-(4-bromophenyl)-1-cyano-2-(2,3,4-trimethoxyphenyl)ethenesulfonamide?
(Z)-N-(4-bromophenyl)-1-cyano-2-(2,3,4-trimethoxyphenyl)ethenesulfonamide has a molecular weight of 453.31 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-bromophenyl)-1-cyano-2-(2,3,4-trimethoxyphenyl)ethenesulfonamide is sourced from PubChem (CID 68942768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).