3-bromo-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide

C13H13BrClNO2S2 — CID 106612374

IUPAC3-bromo-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide
SMILESCc1cc(CNS(=O)(=O)c2ccc(Cl)c(Br)c2)sc1C
InChIInChI=1S/C13H13BrClNO2S2/c1-8-5-10(19-9(8)2)7-16-20(17,18)11-3-4-13(15)12(14)6-11/h3-6,16H,7H2,1-2H3
InChIKeyCJAKTVADNXNWFJ-UHFFFAOYSA-N
MW394.74 g/mol
LogP4.26
Rot. Bonds4

About 3-bromo-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide

3-bromo-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide (PubChem CID 106612374) has the molecular formula C13H13BrClNO2S2 and a molecular weight of 394.74 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide
PubChem CID106612374
Molecular FormulaC13H13BrClNO2S2
Molecular Weight394.74 g/mol
Exact Mass392.93
IUPAC Name3-bromo-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide
SMILESCc1cc(CNS(=O)(=O)c2ccc(Cl)c(Br)c2)sc1C
InChIInChI=1S/C13H13BrClNO2S2/c1-8-5-10(19-9(8)2)7-16-20(17,18)11-3-4-13(15)12(14)6-11/h3-6,16H,7H2,1-2H3
InChIKeyCJAKTVADNXNWFJ-UHFFFAOYSA-N
XLogP4.26
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.74
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]benzenesulfonamide
CID 141518719
4-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]benzenesulfonamide
CID 141518728
5-Chloro-N-(phenylmethyl)-2-thiophenesulfonamide
CID 5157218
4-bromo-5-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-sulfonamide
CID 69361972
5-bromo-N-(2-chlorobenzyl)-2-thiophenesulfonamide
CID 989169
5-bromo-N-[(2-chloro-6-fluorophenyl)methyl]thiophene-2-sulfonamide
CID 3591083
5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]thiophene-2-sulfonamide
CID 3688913
4-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dichlorothiophene-3-sulfonamide
CID 3773062
4,5-dibromo-N-[(4-chloro-2-fluorophenyl)methyl]thiophene-2-sulfonamide
CID 3795276
5-bromo-N-[(2-chloro-4-fluorophenyl)methyl]thiophene-2-sulfonamide
CID 3803176
5-bromo-N-[(3-chloro-2,6-difluorophenyl)methyl]thiophene-2-sulfonamide
CID 3857120
4,5-dibromo-N-[(3-chloro-2,6-difluorophenyl)methyl]thiophene-2-sulfonamide
CID 3858834

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-bromo-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide (CID 106612374) is 3-bromo-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide is Cc1cc(CNS(=O)(=O)c2ccc(Cl)c(Br)c2)sc1C.
What is the InChIKey of 3-bromo-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide?
The InChIKey is CJAKTVADNXNWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO2S2/c1-8-5-10(19-9(8)2)7-16-20(17,18)11-3-4-13(15)12(14)6-11/h3-6,16H,7H2,1-2H3.
What are the key properties of 3-bromo-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide?
3-bromo-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide has a molecular weight of 394.74 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106612374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).