1-(2-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide

C13H15BrN2O2S2 — CID 62022448

IUPAC1-(2-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide
SMILESCN(Cc1cc(Br)cs1)S(=O)(=O)Cc1ccccc1N
InChIInChI=1S/C13H15BrN2O2S2/c1-16(7-12-6-11(14)8-19-12)20(17,18)9-10-4-2-3-5-13(10)15/h2-6,8H,7,9,15H2,1H3
InChIKeyCTFXFUSXGOEQPR-UHFFFAOYSA-N
MW375.31 g/mol
LogP3.05
Rot. Bonds5

About 1-(2-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide

1-(2-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide (PubChem CID 62022448) has the molecular formula C13H15BrN2O2S2 and a molecular weight of 375.31 g/mol. Its IUPAC name is 1-(2-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-(2-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide
PubChem CID62022448
Molecular FormulaC13H15BrN2O2S2
Molecular Weight375.31 g/mol
Exact Mass373.98
IUPAC Name1-(2-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide
SMILESCN(Cc1cc(Br)cs1)S(=O)(=O)Cc1ccccc1N
InChIInChI=1S/C13H15BrN2O2S2/c1-16(7-12-6-11(14)8-19-12)20(17,18)9-10-4-2-3-5-13(10)15/h2-6,8H,7,9,15H2,1H3
InChIKeyCTFXFUSXGOEQPR-UHFFFAOYSA-N
XLogP3.05
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(3-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide
CID 61109757
1-(2-aminophenyl)-N-(furan-2-ylmethyl)-N-methylmethanesulfonamide
CID 62022626
1-(2-aminophenyl)-N-[(2-hydroxyphenyl)methyl]-N-methylmethanesulfonamide
CID 62022053
2-bromo-3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]aniline
CID 114048491
2-[(2-aminophenyl)methylsulfonyl-methylamino]acetamide
CID 62020888
1-(2-aminophenyl)-N-methyl-N-propan-2-ylmethanesulfonamide
CID 62022605
N-[(4-bromothiophen-2-yl)methyl-methylsulfamoyl]-N-methylpropan-2-amine
CID 54978733
1-(2-aminophenyl)-N-methyl-N-pentylmethanesulfonamide
CID 62020148
2-[(4-bromothiophen-2-yl)methyl-methylsulfamoyl]benzoic acid
CID 60951029
N-[(4-bromothiophen-2-yl)methyl]-2-ethoxy-N-methylethanesulfonamide
CID 55137039
N-[(2-aminophenyl)methyl]-N-methyl-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide
CID 43458492
N-[(4-bromothiophen-2-yl)methyl]-N-methylpropane-2-sulfonamide
CID 61355035

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide?
The IUPAC name of 1-(2-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide (CID 62022448) is 1-(2-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide.
What is the SMILES notation for 1-(2-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide?
The canonical SMILES for 1-(2-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide is CN(Cc1cc(Br)cs1)S(=O)(=O)Cc1ccccc1N.
What is the InChIKey of 1-(2-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide?
The InChIKey is CTFXFUSXGOEQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S2/c1-16(7-12-6-11(14)8-19-12)20(17,18)9-10-4-2-3-5-13(10)15/h2-6,8H,7,9,15H2,1H3.
What are the key properties of 1-(2-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide?
1-(2-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide has a molecular weight of 375.31 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 62022448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).