3-bromo-N-[(3-methylphenyl)methyl]thiophene-2-sulfonamide

C12H12BrNO2S2 — CID 61072677

IUPAC3-bromo-N-[(3-methylphenyl)methyl]thiophene-2-sulfonamide
SMILESCc1cccc(CNS(=O)(=O)c2sccc2Br)c1
InChIInChI=1S/C12H12BrNO2S2/c1-9-3-2-4-10(7-9)8-14-18(15,16)12-11(13)5-6-17-12/h2-7,14H,8H2,1H3
InChIKeyHFOYFIIFJGRIRJ-UHFFFAOYSA-N
MW346.27 g/mol
LogP3.30
Rot. Bonds4

About 3-bromo-N-[(3-methylphenyl)methyl]thiophene-2-sulfonamide

3-bromo-N-[(3-methylphenyl)methyl]thiophene-2-sulfonamide (PubChem CID 61072677) has the molecular formula C12H12BrNO2S2 and a molecular weight of 346.27 g/mol. Its IUPAC name is 3-bromo-N-[(3-methylphenyl)methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name3-bromo-N-[(3-methylphenyl)methyl]thiophene-2-sulfonamide
PubChem CID61072677
Molecular FormulaC12H12BrNO2S2
Molecular Weight346.27 g/mol
Exact Mass344.95
IUPAC Name3-bromo-N-[(3-methylphenyl)methyl]thiophene-2-sulfonamide
SMILESCc1cccc(CNS(=O)(=O)c2sccc2Br)c1
InChIInChI=1S/C12H12BrNO2S2/c1-9-3-2-4-10(7-9)8-14-18(15,16)12-11(13)5-6-17-12/h2-7,14H,8H2,1H3
InChIKeyHFOYFIIFJGRIRJ-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-(pyridin-4-ylmethyl)thiophene-2-sulfonamide
CID 61073398
N-[(3-amino-2-methylphenyl)methyl]-3-bromothiophene-2-sulfonamide
CID 103110455
3-bromo-N-[(3-chloro-4-fluorophenyl)methyl]thiophene-2-sulfonamide
CID 55086258
3-bromo-N-ethyl-N-[(3-methylphenyl)methyl]thiophene-2-sulfonamide
CID 61062149
3-bromo-N-[[2-(dimethylamino)-4-pyridinyl]methyl]thiophene-2-sulfonamide
CID 87032497
3-bromo-N-(furan-3-ylmethyl)thiophene-2-sulfonamide
CID 115588809
2-bromo-4-fluoro-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 47264299
1-[(dimethylsulfamoylamino)methyl]-3-methylbenzene
CID 35383494
1-methyl-3-[(sulfamoylamino)methyl]benzene
CID 66917095
3-bromo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-2-sulfonamide
CID 54952391
4-bromo-N-[(3-methylphenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 98000683
3-bromo-N-(pyridin-2-ylmethyl)thiophene-2-sulfonamide
CID 61073396

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-methylphenyl)methyl]thiophene-2-sulfonamide?
The IUPAC name of 3-bromo-N-[(3-methylphenyl)methyl]thiophene-2-sulfonamide (CID 61072677) is 3-bromo-N-[(3-methylphenyl)methyl]thiophene-2-sulfonamide.
What is the SMILES notation for 3-bromo-N-[(3-methylphenyl)methyl]thiophene-2-sulfonamide?
The canonical SMILES for 3-bromo-N-[(3-methylphenyl)methyl]thiophene-2-sulfonamide is Cc1cccc(CNS(=O)(=O)c2sccc2Br)c1.
What is the InChIKey of 3-bromo-N-[(3-methylphenyl)methyl]thiophene-2-sulfonamide?
The InChIKey is HFOYFIIFJGRIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2S2/c1-9-3-2-4-10(7-9)8-14-18(15,16)12-11(13)5-6-17-12/h2-7,14H,8H2,1H3.
What are the key properties of 3-bromo-N-[(3-methylphenyl)methyl]thiophene-2-sulfonamide?
3-bromo-N-[(3-methylphenyl)methyl]thiophene-2-sulfonamide has a molecular weight of 346.27 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3-methylphenyl)methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 61072677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).