4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylbenzenesulfonamide

C13H14BrClN2O2S2 — CID 107091417

IUPAC4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylbenzenesulfonamide
SMILESCN(Cc1csc(Br)c1)S(=O)(=O)c1ccc(CN)c(Cl)c1
InChIInChI=1S/C13H14BrClN2O2S2/c1-17(7-9-4-13(14)20-8-9)21(18,19)11-3-2-10(6-16)12(15)5-11/h2-5,8H,6-7,16H2,1H3
InChIKeyFFIVHZXOANXTAK-UHFFFAOYSA-N
MW409.76 g/mol
LogP3.44
Rot. Bonds5

About 4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylbenzenesulfonamide

4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylbenzenesulfonamide (PubChem CID 107091417) has the molecular formula C13H14BrClN2O2S2 and a molecular weight of 409.76 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylbenzenesulfonamide
PubChem CID107091417
Molecular FormulaC13H14BrClN2O2S2
Molecular Weight409.76 g/mol
Exact Mass407.94
IUPAC Name4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylbenzenesulfonamide
SMILESCN(Cc1csc(Br)c1)S(=O)(=O)c1ccc(CN)c(Cl)c1
InChIInChI=1S/C13H14BrClN2O2S2/c1-17(7-9-4-13(14)20-8-9)21(18,19)11-3-2-10(6-16)12(15)5-11/h2-5,8H,6-7,16H2,1H3
InChIKeyFFIVHZXOANXTAK-UHFFFAOYSA-N
XLogP3.44
TPSA63.40 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 ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 107091430
2-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylaniline
CID 63083687
3-amino-2-bromo-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylbenzenesulfonamide
CID 62956908
N-[(4-bromothiophen-2-yl)methyl]-3,4-dichloro-N-methylbenzenesulfonamide
CID 61073955
4-amino-N-[(5-bromothiophen-3-yl)methyl]-N-methylthiophene-2-sulfonamide
CID 54982582
2-amino-N-[(5-bromothiophen-3-yl)methyl]-N,3,6-trimethylbenzenesulfonamide
CID 103171374
N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-1,3-thiazole-5-sulfonamide
CID 54987200
1-(5-bromothiophen-3-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylmethanamine
CID 47281195
4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylpyridin-2-amine
CID 114926094
4-amino-3-chloro-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 115329710
3-chloro-4-(hydroxymethyl)-N-methyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 107090629
4-(aminomethyl)-3-chloro-N-ethyl-N-propan-2-ylbenzenesulfonamide
CID 113370372

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylbenzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylbenzenesulfonamide (CID 107091417) is 4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylbenzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylbenzenesulfonamide is CN(Cc1csc(Br)c1)S(=O)(=O)c1ccc(CN)c(Cl)c1.
What is the InChIKey of 4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylbenzenesulfonamide?
The InChIKey is FFIVHZXOANXTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O2S2/c1-17(7-9-4-13(14)20-8-9)21(18,19)11-3-2-10(6-16)12(15)5-11/h2-5,8H,6-7,16H2,1H3.
What are the key properties of 4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylbenzenesulfonamide?
4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylbenzenesulfonamide has a molecular weight of 409.76 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylbenzenesulfonamide is sourced from PubChem (CID 107091417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).