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

C14H16BrNO3S2 — CID 65245602

IUPAC3-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2cc(C)c(C)s2)cc1Br
InChIInChI=1S/C14H16BrNO3S2/c1-9-6-11(20-10(9)2)8-16-21(17,18)12-4-5-14(19-3)13(15)7-12/h4-7,16H,8H2,1-3H3
InChIKeyLDCIVYOSGFXDJI-UHFFFAOYSA-N
MW390.32 g/mol
LogP3.61
Rot. Bonds5

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

3-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methoxybenzenesulfonamide (PubChem CID 65245602) has the molecular formula C14H16BrNO3S2 and a molecular weight of 390.32 g/mol. Its IUPAC name is 3-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methoxybenzenesulfonamide
PubChem CID65245602
Molecular FormulaC14H16BrNO3S2
Molecular Weight390.32 g/mol
Exact Mass388.98
IUPAC Name3-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2cc(C)c(C)s2)cc1Br
InChIInChI=1S/C14H16BrNO3S2/c1-9-6-11(20-10(9)2)8-16-21(17,18)12-4-5-14(19-3)13(15)7-12/h4-7,16H,8H2,1-3H3
InChIKeyLDCIVYOSGFXDJI-UHFFFAOYSA-N
XLogP3.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-3-methoxybenzenesulfonamide
CID 81441299
4-amino-3-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide
CID 65246067
3-bromo-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide
CID 106612374
3-bromo-4-methoxy-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
CID 103697865
3-amino-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide
CID 65246459
N-[(4,5-dimethylthiophen-2-yl)methyl]-4-(methylaminomethyl)benzenesulfonamide
CID 65243443
3-bromo-4-methoxy-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide
CID 4843656
3-bromo-N-[(2,5-dimethoxyphenyl)methyl]-4-methoxybenzenesulfonamide
CID 31827596
4-acetyl-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide
CID 65244040
N-[(4,5-dimethylthiophen-2-yl)methyl]-4-(1-hydroxyethyl)benzenesulfonamide
CID 65245455
3-bromo-4-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 2880554
4-(aminomethyl)-3-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide
CID 107091539

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methoxybenzenesulfonamide (CID 65245602) is 3-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCc2cc(C)c(C)s2)cc1Br.
What is the InChIKey of 3-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methoxybenzenesulfonamide?
The InChIKey is LDCIVYOSGFXDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3S2/c1-9-6-11(20-10(9)2)8-16-21(17,18)12-4-5-14(19-3)13(15)7-12/h4-7,16H,8H2,1-3H3.
What are the key properties of 3-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methoxybenzenesulfonamide?
3-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methoxybenzenesulfonamide has a molecular weight of 390.32 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 65245602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).