5-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-4-methylbenzenesulfonamide

C13H15BrN2O3S2 — CID 79962051

IUPAC5-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-4-methylbenzenesulfonamide
SMILESCOc1cc(C)c(N)cc1S(=O)(=O)NCc1ccc(Br)s1
InChIInChI=1S/C13H15BrN2O3S2/c1-8-5-11(19-2)12(6-10(8)15)21(17,18)16-7-9-3-4-13(14)20-9/h3-6,16H,7,15H2,1-2H3
InChIKeyRDNDVQAXRLQSIN-UHFFFAOYSA-N
MW391.31 g/mol
LogP2.89
Rot. Bonds5

About 5-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-4-methylbenzenesulfonamide

5-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-4-methylbenzenesulfonamide (PubChem CID 79962051) has the molecular formula C13H15BrN2O3S2 and a molecular weight of 391.31 g/mol. Its IUPAC name is 5-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-4-methylbenzenesulfonamide
PubChem CID79962051
Molecular FormulaC13H15BrN2O3S2
Molecular Weight391.31 g/mol
Exact Mass389.97
IUPAC Name5-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-4-methylbenzenesulfonamide
SMILESCOc1cc(C)c(N)cc1S(=O)(=O)NCc1ccc(Br)s1
InChIInChI=1S/C13H15BrN2O3S2/c1-8-5-11(19-2)12(6-10(8)15)21(17,18)16-7-9-3-4-13(14)20-9/h3-6,16H,7,15H2,1-2H3
InChIKeyRDNDVQAXRLQSIN-UHFFFAOYSA-N
XLogP2.89
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methoxybenzenesulfonamide
CID 61128154
3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methylbenzenesulfonamide
CID 61127962
5-amino-N-(2,2-dimethylpropyl)-2-methoxy-4-methylbenzenesulfonamide
CID 79973629
5-amino-2-methoxy-4-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106392145
2-amino-N-[(5-bromothiophen-2-yl)methyl]-4-fluorobenzenesulfonamide
CID 61127561
5-amino-2-methoxy-4-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 79961726
methyl 3-[(5-amino-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxypropanoate
CID 107213748
5-amino-2-methoxy-N-(2-methoxypropyl)-4-methylbenzenesulfonamide
CID 102694373
5-amino-N-[2-(diethylamino)ethyl]-2-methoxy-4-methylbenzenesulfonamide
CID 79961695
3-[(5-bromothiophen-2-yl)methylsulfamoyl]-4-methylbenzoic acid
CID 60745057
2-amino-N-[(5-bromothiophen-2-yl)methyl]-4-cyanobenzenesulfonamide
CID 64899350
3-[(5-amino-2-methoxy-4-methylphenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106274875

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-4-methylbenzenesulfonamide?
The IUPAC name of 5-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-4-methylbenzenesulfonamide (CID 79962051) is 5-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-4-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-4-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-4-methylbenzenesulfonamide is COc1cc(C)c(N)cc1S(=O)(=O)NCc1ccc(Br)s1.
What is the InChIKey of 5-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-4-methylbenzenesulfonamide?
The InChIKey is RDNDVQAXRLQSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3S2/c1-8-5-11(19-2)12(6-10(8)15)21(17,18)16-7-9-3-4-13(14)20-9/h3-6,16H,7,15H2,1-2H3.
What are the key properties of 5-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-4-methylbenzenesulfonamide?
5-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-4-methylbenzenesulfonamide has a molecular weight of 391.31 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-4-methylbenzenesulfonamide is sourced from PubChem (CID 79962051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).