5-bromo-4-chloro-N-[3-[(dimethylamino)methyl]phenyl]thiophene-2-sulfonamide

C13H14BrClN2O2S2 — CID 80578453

IUPAC5-bromo-4-chloro-N-[3-[(dimethylamino)methyl]phenyl]thiophene-2-sulfonamide
SMILESCN(C)Cc1cccc(NS(=O)(=O)c2cc(Cl)c(Br)s2)c1
InChIInChI=1S/C13H14BrClN2O2S2/c1-17(2)8-9-4-3-5-10(6-9)16-21(18,19)12-7-11(15)13(14)20-12/h3-7,16H,8H2,1-2H3
InChIKeyOXKMQPNQDAXNHD-UHFFFAOYSA-N
MW409.76 g/mol
LogP4.03
Rot. Bonds5

About 5-bromo-4-chloro-N-[3-[(dimethylamino)methyl]phenyl]thiophene-2-sulfonamide

5-bromo-4-chloro-N-[3-[(dimethylamino)methyl]phenyl]thiophene-2-sulfonamide (PubChem CID 80578453) has the molecular formula C13H14BrClN2O2S2 and a molecular weight of 409.76 g/mol. Its IUPAC name is 5-bromo-4-chloro-N-[3-[(dimethylamino)methyl]phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-4-chloro-N-[3-[(dimethylamino)methyl]phenyl]thiophene-2-sulfonamide
PubChem CID80578453
Molecular FormulaC13H14BrClN2O2S2
Molecular Weight409.76 g/mol
Exact Mass407.94
IUPAC Name5-bromo-4-chloro-N-[3-[(dimethylamino)methyl]phenyl]thiophene-2-sulfonamide
SMILESCN(C)Cc1cccc(NS(=O)(=O)c2cc(Cl)c(Br)s2)c1
InChIInChI=1S/C13H14BrClN2O2S2/c1-17(2)8-9-4-3-5-10(6-9)16-21(18,19)12-7-11(15)13(14)20-12/h3-7,16H,8H2,1-2H3
InChIKeyOXKMQPNQDAXNHD-UHFFFAOYSA-N
XLogP4.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.76
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(aminomethyl)phenyl]-5-bromo-4-chlorothiophene-2-sulfonamide
CID 80577855
5-bromo-4-chloro-N-(3-methylsulfanylphenyl)thiophene-2-sulfonamide
CID 80578749
5-bromo-4-chloro-N-(3-ethoxyphenyl)thiophene-2-sulfonamide
CID 80578716
N-[3-[(dimethylamino)methyl]phenyl]-1,3-thiazole-5-sulfonamide
CID 140565096
5-bromo-4-chloro-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]thiophene-2-sulfonamide
CID 80577321
2-chloro-N-[3-[(dimethylamino)methyl]phenyl]pyrimidine-5-sulfonamide
CID 61053276
[3-[(dimethylamino)methyl]phenyl]sulfamic acid
CID 123946083
5-bromo-4-chloro-N-(3-chloro-4-ethoxyphenyl)thiophene-2-sulfonamide
CID 80577849
5-bromo-N-[3-(ethylaminomethyl)phenyl]-4-methylthiophene-2-sulfonamide
CID 79998136
4,5-dibromo-N-(3-chlorophenyl)thiophene-2-sulfonamide
CID 3830186
5-bromo-4-chloro-N-[2-(3-methylphenyl)ethyl]thiophene-2-sulfonamide
CID 80579950
4-(3,5-dichloro-2-pyridinyl)-N-[3-[(dimethylamino)methyl]phenyl]benzenesulfonamide
CID 45137889

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-N-[3-[(dimethylamino)methyl]phenyl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-4-chloro-N-[3-[(dimethylamino)methyl]phenyl]thiophene-2-sulfonamide (CID 80578453) is 5-bromo-4-chloro-N-[3-[(dimethylamino)methyl]phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-4-chloro-N-[3-[(dimethylamino)methyl]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-4-chloro-N-[3-[(dimethylamino)methyl]phenyl]thiophene-2-sulfonamide is CN(C)Cc1cccc(NS(=O)(=O)c2cc(Cl)c(Br)s2)c1.
What is the InChIKey of 5-bromo-4-chloro-N-[3-[(dimethylamino)methyl]phenyl]thiophene-2-sulfonamide?
The InChIKey is OXKMQPNQDAXNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O2S2/c1-17(2)8-9-4-3-5-10(6-9)16-21(18,19)12-7-11(15)13(14)20-12/h3-7,16H,8H2,1-2H3.
What are the key properties of 5-bromo-4-chloro-N-[3-[(dimethylamino)methyl]phenyl]thiophene-2-sulfonamide?
5-bromo-4-chloro-N-[3-[(dimethylamino)methyl]phenyl]thiophene-2-sulfonamide has a molecular weight of 409.76 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-N-[3-[(dimethylamino)methyl]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 80578453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).