1-(3-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide

C13H15BrN2O2S2 — CID 61109757

IUPAC1-(3-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide
SMILESCN(Cc1cc(Br)cs1)S(=O)(=O)Cc1cccc(N)c1
InChIInChI=1S/C13H15BrN2O2S2/c1-16(7-13-6-11(14)8-19-13)20(17,18)9-10-3-2-4-12(15)5-10/h2-6,8H,7,9,15H2,1H3
InChIKeyLEFNAVJECRXCQO-UHFFFAOYSA-N
MW375.31 g/mol
LogP3.05
Rot. Bonds5

About 1-(3-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide

1-(3-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide (PubChem CID 61109757) has the molecular formula C13H15BrN2O2S2 and a molecular weight of 375.31 g/mol. Its IUPAC name is 1-(3-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-(3-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide
PubChem CID61109757
Molecular FormulaC13H15BrN2O2S2
Molecular Weight375.31 g/mol
Exact Mass373.98
IUPAC Name1-(3-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide
SMILESCN(Cc1cc(Br)cs1)S(=O)(=O)Cc1cccc(N)c1
InChIInChI=1S/C13H15BrN2O2S2/c1-16(7-13-6-11(14)8-19-13)20(17,18)9-10-3-2-4-12(15)5-10/h2-6,8H,7,9,15H2,1H3
InChIKeyLEFNAVJECRXCQO-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-methyl-N-(thiophen-2-ylmethyl)methanesulfonamide
CID 43527299
1-(3-aminophenyl)-N-benzyl-N-methylmethanesulfonamide
CID 43256235
1-(2-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide
CID 62022448
3-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]aniline
CID 115212023
3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]aniline
CID 65348148
1-(3-aminophenyl)-N-cyclopentyl-N-methylmethanesulfonamide
CID 43266860
2-[(4-bromothiophen-2-yl)methyl-methylsulfamoyl]benzoic acid
CID 60951029
N-[(4-bromothiophen-2-yl)methyl]-2-ethoxy-N-methylethanesulfonamide
CID 55137039
1-(3-aminophenyl)-N-cyclohexyl-N-methylmethanesulfonamide
CID 43255876
1-(3-aminophenyl)-N-butan-2-yl-N-ethylmethanesulfonamide
CID 43274176
5-amino-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N,2-dimethylbenzenesulfonamide
CID 79899809
2-(3-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylpropanamide
CID 106591084

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide?
The IUPAC name of 1-(3-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide (CID 61109757) is 1-(3-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide.
What is the SMILES notation for 1-(3-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide?
The canonical SMILES for 1-(3-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide is CN(Cc1cc(Br)cs1)S(=O)(=O)Cc1cccc(N)c1.
What is the InChIKey of 1-(3-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide?
The InChIKey is LEFNAVJECRXCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S2/c1-16(7-13-6-11(14)8-19-13)20(17,18)9-10-3-2-4-12(15)5-10/h2-6,8H,7,9,15H2,1H3.
What are the key properties of 1-(3-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide?
1-(3-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-(3-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 61109757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).