N-[[3-(bromomethyl)phenyl]methyl]-5-methylthiophene-2-sulfonamide

C13H14BrNO2S2 — CID 113271866

IUPACN-[[3-(bromomethyl)phenyl]methyl]-5-methylthiophene-2-sulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2cccc(CBr)c2)s1
InChIInChI=1S/C13H14BrNO2S2/c1-10-5-6-13(18-10)19(16,17)15-9-12-4-2-3-11(7-12)8-14/h2-7,15H,8-9H2,1H3
InChIKeyAOOXRTFABYCCHS-UHFFFAOYSA-N
MW360.30 g/mol
LogP3.43
Rot. Bonds5

About N-[[3-(bromomethyl)phenyl]methyl]-5-methylthiophene-2-sulfonamide

N-[[3-(bromomethyl)phenyl]methyl]-5-methylthiophene-2-sulfonamide (PubChem CID 113271866) has the molecular formula C13H14BrNO2S2 and a molecular weight of 360.30 g/mol. Its IUPAC name is N-[[3-(bromomethyl)phenyl]methyl]-5-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[3-(bromomethyl)phenyl]methyl]-5-methylthiophene-2-sulfonamide
PubChem CID113271866
Molecular FormulaC13H14BrNO2S2
Molecular Weight360.30 g/mol
Exact Mass358.96
IUPAC NameN-[[3-(bromomethyl)phenyl]methyl]-5-methylthiophene-2-sulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2cccc(CBr)c2)s1
InChIInChI=1S/C13H14BrNO2S2/c1-10-5-6-13(18-10)19(16,17)15-9-12-4-2-3-11(7-12)8-14/h2-7,15H,8-9H2,1H3
InChIKeyAOOXRTFABYCCHS-UHFFFAOYSA-N
XLogP3.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(2-aminoethyl)phenyl]methyl]-5-methylthiophene-2-sulfonamide
CID 62500636
N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-5-methylthiophene-2-sulfonamide
CID 86870469
N-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylthiophene-2-sulfonamide
CID 86984257
N-[4-(bromomethyl)phenyl]-5-methylthiophene-2-sulfonamide
CID 113271534
N-[(2-hydroxyphenyl)methyl]-5-methylthiophene-2-sulfonamide
CID 113317180
5-methyl-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]thiophene-2-sulfonamide
CID 110785688
N-ethyl-5-methylthiophene-2-sulfonamide
CID 43212959
N-[[3-(bromomethyl)phenyl]methyl]-3-fluorobenzenesulfonamide
CID 114297989
N-[[3-(bromomethyl)phenyl]methyl]-4-fluorobenzenesulfonamide
CID 114297971
5-bromo-N-[(3-hydroxyphenyl)methyl]thiophene-2-sulfonamide
CID 54903909
5-methyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]thiophene-2-sulfonamide
CID 110785192
5-(2-aminoethyl)-N-[(3-methylphenyl)methyl]thiophene-2-sulfonamide
CID 60903374

Frequently Asked Questions

What is the IUPAC name of N-[[3-(bromomethyl)phenyl]methyl]-5-methylthiophene-2-sulfonamide?
The IUPAC name of N-[[3-(bromomethyl)phenyl]methyl]-5-methylthiophene-2-sulfonamide (CID 113271866) is N-[[3-(bromomethyl)phenyl]methyl]-5-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[[3-(bromomethyl)phenyl]methyl]-5-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[[3-(bromomethyl)phenyl]methyl]-5-methylthiophene-2-sulfonamide is Cc1ccc(S(=O)(=O)NCc2cccc(CBr)c2)s1.
What is the InChIKey of N-[[3-(bromomethyl)phenyl]methyl]-5-methylthiophene-2-sulfonamide?
The InChIKey is AOOXRTFABYCCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2S2/c1-10-5-6-13(18-10)19(16,17)15-9-12-4-2-3-11(7-12)8-14/h2-7,15H,8-9H2,1H3.
What are the key properties of N-[[3-(bromomethyl)phenyl]methyl]-5-methylthiophene-2-sulfonamide?
N-[[3-(bromomethyl)phenyl]methyl]-5-methylthiophene-2-sulfonamide has a molecular weight of 360.30 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(bromomethyl)phenyl]methyl]-5-methylthiophene-2-sulfonamide is sourced from PubChem (CID 113271866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).