5-(aminomethyl)-3-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylbenzenesulfonamide

C13H14Br2N2O2S2 — CID 81481745

IUPAC5-(aminomethyl)-3-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylbenzenesulfonamide
SMILESCc1c(Br)cc(CN)cc1S(=O)(=O)NCc1sccc1Br
InChIInChI=1S/C13H14Br2N2O2S2/c1-8-11(15)4-9(6-16)5-13(8)21(18,19)17-7-12-10(14)2-3-20-12/h2-5,17H,6-7,16H2,1H3
InChIKeyJQRPPQSUUMMUJC-UHFFFAOYSA-N
MW454.21 g/mol
LogP3.52
Rot. Bonds5

About 5-(aminomethyl)-3-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylbenzenesulfonamide

5-(aminomethyl)-3-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylbenzenesulfonamide (PubChem CID 81481745) has the molecular formula C13H14Br2N2O2S2 and a molecular weight of 454.21 g/mol. Its IUPAC name is 5-(aminomethyl)-3-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-3-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylbenzenesulfonamide
PubChem CID81481745
Molecular FormulaC13H14Br2N2O2S2
Molecular Weight454.21 g/mol
Exact Mass451.89
IUPAC Name5-(aminomethyl)-3-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylbenzenesulfonamide
SMILESCc1c(Br)cc(CN)cc1S(=O)(=O)NCc1sccc1Br
InChIInChI=1S/C13H14Br2N2O2S2/c1-8-11(15)4-9(6-16)5-13(8)21(18,19)17-7-12-10(14)2-3-20-12/h2-5,17H,6-7,16H2,1H3
InChIKeyJQRPPQSUUMMUJC-UHFFFAOYSA-N
XLogP3.52
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.21
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-(hydroxymethyl)-2-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 81480783
N-[(3-bromothiophen-2-yl)methyl]-2-methylbenzenesulfonamide
CID 79471456
5-(aminomethyl)-3-bromo-2-methyl-N-phenylbenzenesulfonamide
CID 81488210
2,4-dibromo-N-[(3-bromothiophen-2-yl)methyl]benzenesulfonamide
CID 78983691
5-(aminomethyl)-3-bromo-2-methyl-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide
CID 106051610
5-(aminomethyl)-3-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106016086
N-[(3-bromothiophen-2-yl)methyl]-2,3-difluoro-5-(hydroxymethyl)benzenesulfonamide
CID 105117635
5-(aminomethyl)-3-bromo-2-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 106059205
5-(aminomethyl)-3-bromo-N-(1H-imidazol-2-ylmethyl)-2-methylbenzenesulfonamide
CID 106069335
5-(aminomethyl)-3-bromo-N-(3-bromophenyl)-2-methylbenzenesulfonamide
CID 106061602
5-(aminomethyl)-3-bromo-2-methyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 106073787
5-(aminomethyl)-3-bromo-2-methyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 106081247

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-3-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylbenzenesulfonamide (CID 81481745) is 5-(aminomethyl)-3-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-3-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-3-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylbenzenesulfonamide is Cc1c(Br)cc(CN)cc1S(=O)(=O)NCc1sccc1Br.
What is the InChIKey of 5-(aminomethyl)-3-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylbenzenesulfonamide?
The InChIKey is JQRPPQSUUMMUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2N2O2S2/c1-8-11(15)4-9(6-16)5-13(8)21(18,19)17-7-12-10(14)2-3-20-12/h2-5,17H,6-7,16H2,1H3.
What are the key properties of 5-(aminomethyl)-3-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylbenzenesulfonamide?
5-(aminomethyl)-3-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylbenzenesulfonamide has a molecular weight of 454.21 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 81481745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).