N-[4-(bromomethyl)phenyl]-5-methylthiophene-2-sulfonamide

C12H12BrNO2S2 — CID 113271534

IUPACN-[4-(bromomethyl)phenyl]-5-methylthiophene-2-sulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(CBr)cc2)s1
InChIInChI=1S/C12H12BrNO2S2/c1-9-2-7-12(17-9)18(15,16)14-11-5-3-10(8-13)4-6-11/h2-7,14H,8H2,1H3
InChIKeyYKKZVDDWFBQAAU-UHFFFAOYSA-N
MW346.27 g/mol
LogP3.75
Rot. Bonds4

About N-[4-(bromomethyl)phenyl]-5-methylthiophene-2-sulfonamide

N-[4-(bromomethyl)phenyl]-5-methylthiophene-2-sulfonamide (PubChem CID 113271534) has the molecular formula C12H12BrNO2S2 and a molecular weight of 346.27 g/mol. Its IUPAC name is N-[4-(bromomethyl)phenyl]-5-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)phenyl]-5-methylthiophene-2-sulfonamide
PubChem CID113271534
Molecular FormulaC12H12BrNO2S2
Molecular Weight346.27 g/mol
Exact Mass344.95
IUPAC NameN-[4-(bromomethyl)phenyl]-5-methylthiophene-2-sulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(CBr)cc2)s1
InChIInChI=1S/C12H12BrNO2S2/c1-9-2-7-12(17-9)18(15,16)14-11-5-3-10(8-13)4-6-11/h2-7,14H,8H2,1H3
InChIKeyYKKZVDDWFBQAAU-UHFFFAOYSA-N
XLogP3.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-(bromomethyl)phenyl]-5-methylthiophene-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(ethylaminomethyl)phenyl]-5-methylthiophene-2-sulfonamide
CID 106911287
3-[4-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]propanoic acid
CID 115339524
5-methyl-N-[4-(4-methylanilino)phenyl]thiophene-2-sulfonamide
CID 112986064
5-methyl-N-[4-(prop-2-enylamino)phenyl]thiophene-2-sulfonamide
CID 112980180
5-methyl-N-[4-(pentylamino)phenyl]thiophene-2-sulfonamide
CID 112985267
5-methyl-N-(4-propan-2-yloxyphenyl)thiophene-2-sulfonamide
CID 47310549
N-[4-(2-aminoethoxy)phenyl]-5-methylthiophene-2-sulfonamide
CID 28754838
4-(bromomethyl)-N-(4-methylphenyl)benzenesulfonamide
CID 65481186
5-methyl-N-[4-(N-methylanilino)phenyl]thiophene-2-sulfonamide
CID 112986153
N-(3,5-dichlorophenyl)-5-methylthiophene-2-sulfonamide
CID 18191064
N-[[3-(bromomethyl)phenyl]methyl]-5-methylthiophene-2-sulfonamide
CID 113271866
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylthiophene-2-sulfonamide
CID 18092899

Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)phenyl]-5-methylthiophene-2-sulfonamide?
The IUPAC name of N-[4-(bromomethyl)phenyl]-5-methylthiophene-2-sulfonamide (CID 113271534) is N-[4-(bromomethyl)phenyl]-5-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[4-(bromomethyl)phenyl]-5-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[4-(bromomethyl)phenyl]-5-methylthiophene-2-sulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(CBr)cc2)s1.
What is the InChIKey of N-[4-(bromomethyl)phenyl]-5-methylthiophene-2-sulfonamide?
The InChIKey is YKKZVDDWFBQAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2S2/c1-9-2-7-12(17-9)18(15,16)14-11-5-3-10(8-13)4-6-11/h2-7,14H,8H2,1H3.
What are the key properties of N-[4-(bromomethyl)phenyl]-5-methylthiophene-2-sulfonamide?
N-[4-(bromomethyl)phenyl]-5-methylthiophene-2-sulfonamide has a molecular weight of 346.27 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)phenyl]-5-methylthiophene-2-sulfonamide is sourced from PubChem (CID 113271534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).