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

C12H13BrN2O2S2 — CID 61127962

IUPAC3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2ccc(Br)s2)cc1N
InChIInChI=1S/C12H13BrN2O2S2/c1-8-2-4-10(6-11(8)14)19(16,17)15-7-9-3-5-12(13)18-9/h2-6,15H,7,14H2,1H3
InChIKeyICYSEXSHBVWJNK-UHFFFAOYSA-N
MW361.29 g/mol
LogP2.88
Rot. Bonds4

About 3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methylbenzenesulfonamide

3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methylbenzenesulfonamide (PubChem CID 61127962) has the molecular formula C12H13BrN2O2S2 and a molecular weight of 361.29 g/mol. Its IUPAC name is 3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methylbenzenesulfonamide
PubChem CID61127962
Molecular FormulaC12H13BrN2O2S2
Molecular Weight361.29 g/mol
Exact Mass359.96
IUPAC Name3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2ccc(Br)s2)cc1N
InChIInChI=1S/C12H13BrN2O2S2/c1-8-2-4-10(6-11(8)14)19(16,17)15-7-9-3-5-12(13)18-9/h2-6,15H,7,14H2,1H3
InChIKeyICYSEXSHBVWJNK-UHFFFAOYSA-N
XLogP2.88
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[(5-bromothiophen-2-yl)methyl]benzenesulfonamide
CID 61127357
4-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-methylbenzenecarbothioamide
CID 106920245
5-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-4-methylbenzenesulfonamide
CID 79962051
4-amino-3-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide
CID 65246067
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzenesulfonamide
CID 106035186
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluoro-4-methylbenzenesulfonamide
CID 106035121
4-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-3-methoxybenzenesulfonamide
CID 106035151
3-amino-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide
CID 65246459
2-amino-N-[(5-bromothiophen-2-yl)methyl]-4-fluorobenzenesulfonamide
CID 61127561
5-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-fluorobenzoic acid
CID 60745473
3-[(5-bromothiophen-2-yl)methylsulfamoyl]-4-methylbenzoic acid
CID 60745057
3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]-N-methylbenzenesulfonamide
CID 106037282

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methylbenzenesulfonamide (CID 61127962) is 3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCc2ccc(Br)s2)cc1N.
What is the InChIKey of 3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is ICYSEXSHBVWJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2S2/c1-8-2-4-10(6-11(8)14)19(16,17)15-7-9-3-5-12(13)18-9/h2-6,15H,7,14H2,1H3.
What are the key properties of 3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methylbenzenesulfonamide?
3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 361.29 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 61127962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).