N-[(E)-4-chlorobut-2-enyl]-5-methylthiophene-2-sulfonamide

C9H12ClNO2S2 — CID 81430518

IUPACN-[(E)-4-chlorobut-2-enyl]-5-methylthiophene-2-sulfonamide
SMILESCc1ccc(S(=O)(=O)NC/C=C/CCl)s1
InChIInChI=1S/C9H12ClNO2S2/c1-8-4-5-9(14-8)15(12,13)11-7-3-2-6-10/h2-5,11H,6-7H2,1H3/b3-2+
InChIKeyDWQVBEJBBBGZGT-NSCUHMNNSA-N
MW265.79 g/mol
LogP2.13
Rot. Bonds5

About N-[(E)-4-chlorobut-2-enyl]-5-methylthiophene-2-sulfonamide

N-[(E)-4-chlorobut-2-enyl]-5-methylthiophene-2-sulfonamide (PubChem CID 81430518) has the molecular formula C9H12ClNO2S2 and a molecular weight of 265.79 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-5-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-5-methylthiophene-2-sulfonamide
PubChem CID81430518
Molecular FormulaC9H12ClNO2S2
Molecular Weight265.79 g/mol
Exact Mass265.00
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-5-methylthiophene-2-sulfonamide
SMILESCc1ccc(S(=O)(=O)NC/C=C/CCl)s1
InChIInChI=1S/C9H12ClNO2S2/c1-8-4-5-9(14-8)15(12,13)11-7-3-2-6-10/h2-5,11H,6-7H2,1H3/b3-2+
InChIKeyDWQVBEJBBBGZGT-NSCUHMNNSA-N
XLogP2.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.79
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-4-chlorobut-2-enyl]-5-ethylthiophene-2-sulfonamide
CID 81429511
N-ethyl-5-methylthiophene-2-sulfonamide
CID 43212959
5-methyl-N-pentylthiophene-2-sulfonamide
CID 39791909
N-(2-aminopropyl)-5-methylthiophene-2-sulfonamide
CID 63732116
N-(5-chloro-2,2-dimethylpentyl)-5-methylthiophene-2-sulfonamide
CID 106146122
N-[[1-(chloromethyl)cyclohexyl]methyl]-5-methylthiophene-2-sulfonamide
CID 103970067
N-(2-hydroxy-2-thiophen-2-ylethyl)-5-methylthiophene-2-sulfonamide
CID 90500280
5-methyl-N-[2-(methylamino)propyl]thiophene-2-sulfonamide
CID 120825500
N-[[4-(2-aminoethyl)phenyl]methyl]-5-methylthiophene-2-sulfonamide
CID 62500636
N-[(5-chlorofuran-2-yl)methyl]-5-methylthiophene-2-sulfonamide
CID 110732059
N-(2-hydroxy-2-phenylethyl)-5-methylthiophene-2-sulfonamide
CID 43502482
N-[(2-hydroxyphenyl)methyl]-5-methylthiophene-2-sulfonamide
CID 113317180

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]-5-methylthiophene-2-sulfonamide?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-5-methylthiophene-2-sulfonamide (CID 81430518) is N-[(E)-4-chlorobut-2-enyl]-5-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-5-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-5-methylthiophene-2-sulfonamide is Cc1ccc(S(=O)(=O)NC/C=C/CCl)s1.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-5-methylthiophene-2-sulfonamide?
The InChIKey is DWQVBEJBBBGZGT-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H12ClNO2S2/c1-8-4-5-9(14-8)15(12,13)11-7-3-2-6-10/h2-5,11H,6-7H2,1H3/b3-2+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-5-methylthiophene-2-sulfonamide?
N-[(E)-4-chlorobut-2-enyl]-5-methylthiophene-2-sulfonamide has a molecular weight of 265.79 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]-5-methylthiophene-2-sulfonamide is sourced from PubChem (CID 81430518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).