4-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylbenzenesulfonamide

C13H13Br2NO2S2 — CID 63420380

IUPAC4-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)Cc2cc(Br)cs2)ccc1Br
InChIInChI=1S/C13H13Br2NO2S2/c1-9-5-12(3-4-13(9)15)20(17,18)16(2)7-11-6-10(14)8-19-11/h3-6,8H,7H2,1-2H3
InChIKeyJOVKYLOUAPBKFU-UHFFFAOYSA-N
MW439.19 g/mol
LogP4.40
Rot. Bonds4

About 4-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylbenzenesulfonamide

4-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylbenzenesulfonamide (PubChem CID 63420380) has the molecular formula C13H13Br2NO2S2 and a molecular weight of 439.19 g/mol. Its IUPAC name is 4-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylbenzenesulfonamide
PubChem CID63420380
Molecular FormulaC13H13Br2NO2S2
Molecular Weight439.19 g/mol
Exact Mass436.88
IUPAC Name4-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)Cc2cc(Br)cs2)ccc1Br
InChIInChI=1S/C13H13Br2NO2S2/c1-9-5-12(3-4-13(9)15)20(17,18)16(2)7-11-6-10(14)8-19-11/h3-6,8H,7H2,1-2H3
InChIKeyJOVKYLOUAPBKFU-UHFFFAOYSA-N
XLogP4.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.19
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N-methylbenzenesulfonamide
CID 103697383
N-[(4-bromothiophen-2-yl)methyl]-3,4-dichloro-N-methylbenzenesulfonamide
CID 61073955
5-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylbenzenesulfonamide
CID 63420338
N-[(4-bromothiophen-2-yl)methyl]-N,5-dimethylthiophene-2-sulfonamide
CID 47318970
4-bromo-N-[(3,4-difluorophenyl)methyl]-N,3-dimethylbenzenesulfonamide
CID 24679086
4-bromo-N-butyl-N,3-dimethylbenzenesulfonamide
CID 54917653
4-bromo-N-(cyclopentylmethyl)-N,3-dimethylbenzenesulfonamide
CID 62067489
N-[(4-bromothiophen-2-yl)methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 47318835
4-bromo-3-fluoro-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 113242535
5-amino-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N,2-dimethylbenzenesulfonamide
CID 79899809
5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N,3-dimethylbenzenesulfonamide
CID 80628355
N-[(4-bromothiophen-2-yl)methyl]-N-methylpropane-2-sulfonamide
CID 61355035

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylbenzenesulfonamide (CID 63420380) is 4-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)N(C)Cc2cc(Br)cs2)ccc1Br.
What is the InChIKey of 4-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylbenzenesulfonamide?
The InChIKey is JOVKYLOUAPBKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NO2S2/c1-9-5-12(3-4-13(9)15)20(17,18)16(2)7-11-6-10(14)8-19-11/h3-6,8H,7H2,1-2H3.
What are the key properties of 4-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylbenzenesulfonamide?
4-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylbenzenesulfonamide has a molecular weight of 439.19 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 63420380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).