(E)-3-(5-bromothiophen-2-yl)-N-(2-chloro-5-methylsulfonylphenyl)prop-2-enamide

C14H11BrClNO3S2 — CID 26860253

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-(2-chloro-5-methylsulfonylphenyl)prop-2-enamide
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)/C=C/c2ccc(Br)s2)c1
InChIInChI=1S/C14H11BrClNO3S2/c1-22(19,20)10-4-5-11(16)12(8-10)17-14(18)7-3-9-2-6-13(15)21-9/h2-8H,1H3,(H,17,18)/b7-3+
InChIKeyNOPXZLKZLQMXLQ-XVNBXDOJSA-N
MW420.74 g/mol
LogP4.22
Rot. Bonds4

About (E)-3-(5-bromothiophen-2-yl)-N-(2-chloro-5-methylsulfonylphenyl)prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-(2-chloro-5-methylsulfonylphenyl)prop-2-enamide (PubChem CID 26860253) has the molecular formula C14H11BrClNO3S2 and a molecular weight of 420.74 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-(2-chloro-5-methylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-(2-chloro-5-methylsulfonylphenyl)prop-2-enamide
PubChem CID26860253
Molecular FormulaC14H11BrClNO3S2
Molecular Weight420.74 g/mol
Exact Mass418.91
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-(2-chloro-5-methylsulfonylphenyl)prop-2-enamide
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)/C=C/c2ccc(Br)s2)c1
InChIInChI=1S/C14H11BrClNO3S2/c1-22(19,20)10-4-5-11(16)12(8-10)17-14(18)7-3-9-2-6-13(15)21-9/h2-8H,1H3,(H,17,18)/b7-3+
InChIKeyNOPXZLKZLQMXLQ-XVNBXDOJSA-N
XLogP4.22
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.74
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-5-methylsulfonylphenyl)prop-2-enamide
CID 26811859
(E)-N-(2-chloro-5-methylsulfonylphenyl)-3-(2,4-dimethylphenyl)prop-2-enamide
CID 17413794
(E)-N-(2-bromo-4-methylphenyl)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 26524126
2-bromo-N-(2-chloro-5-methylsulfonylphenyl)acetamide
CID 60651950
(E)-3-(5-bromothiophen-2-yl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 26822894
2-bromo-N-(2-chloro-5-methylsulfonylphenyl)propanamide
CID 107902980
N-(2-chloro-5-methylsulfonylphenyl)-2,2-difluoroacetamide
CID 113218224
3-(2-chloro-5-methylsulfonylanilino)-3-oxopropanoic acid
CID 62232235
5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid
CID 43474334
(E)-N-(3-bromophenyl)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 129245252
(E)-3-(5-bromothiophen-2-yl)-N-[2-(methoxymethyl)phenyl]prop-2-enamide
CID 55715150
(E)-3-(5-bromothiophen-2-yl)-N-(2-propan-2-yloxyphenyl)prop-2-enamide
CID 39498177

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(2-chloro-5-methylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(2-chloro-5-methylsulfonylphenyl)prop-2-enamide (CID 26860253) is (E)-3-(5-bromothiophen-2-yl)-N-(2-chloro-5-methylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-(2-chloro-5-methylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-(2-chloro-5-methylsulfonylphenyl)prop-2-enamide is CS(=O)(=O)c1ccc(Cl)c(NC(=O)/C=C/c2ccc(Br)s2)c1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-(2-chloro-5-methylsulfonylphenyl)prop-2-enamide?
The InChIKey is NOPXZLKZLQMXLQ-XVNBXDOJSA-N. The full InChI is InChI=1S/C14H11BrClNO3S2/c1-22(19,20)10-4-5-11(16)12(8-10)17-14(18)7-3-9-2-6-13(15)21-9/h2-8H,1H3,(H,17,18)/b7-3+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-(2-chloro-5-methylsulfonylphenyl)prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-(2-chloro-5-methylsulfonylphenyl)prop-2-enamide has a molecular weight of 420.74 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-(2-chloro-5-methylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 26860253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).