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

C13H16BrN3O2S2 — CID 79900394

IUPAC5-amino-3-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylbenzenesulfonamide
SMILESCc1c(N(C)Cc2cc(Br)cs2)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C13H16BrN3O2S2/c1-8-12(4-10(15)5-13(8)21(16,18)19)17(2)6-11-3-9(14)7-20-11/h3-5,7H,6,15H2,1-2H3,(H2,16,18,19)
InChIKeyHAWXIWOXCRJQPL-UHFFFAOYSA-N
MW390.33 g/mol
LogP2.69
Rot. Bonds4

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

5-amino-3-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylbenzenesulfonamide (PubChem CID 79900394) has the molecular formula C13H16BrN3O2S2 and a molecular weight of 390.33 g/mol. Its IUPAC name is 5-amino-3-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylbenzenesulfonamide
PubChem CID79900394
Molecular FormulaC13H16BrN3O2S2
Molecular Weight390.33 g/mol
Exact Mass388.99
IUPAC Name5-amino-3-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylbenzenesulfonamide
SMILESCc1c(N(C)Cc2cc(Br)cs2)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C13H16BrN3O2S2/c1-8-12(4-10(15)5-13(8)21(16,18)19)17(2)6-11-3-9(14)7-20-11/h3-5,7H,6,15H2,1-2H3,(H2,16,18,19)
InChIKeyHAWXIWOXCRJQPL-UHFFFAOYSA-N
XLogP2.69
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 52.69
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-2-methyl-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzenesulfonamide
CID 79899789
5-amino-3-[2-(dimethylamino)ethyl-methylamino]-2-methylbenzenesulfonamide
CID 79896226
5-amino-2-methyl-3-[methyl(2-methylsulfonylethyl)amino]benzenesulfonamide
CID 79905154
5-amino-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N,2-dimethylbenzenesulfonamide
CID 79899809
5-amino-3-[2-cyanoethyl(methyl)amino]-2-methylbenzenesulfonamide
CID 79897338
5-amino-2-methyl-3-[methyl(2-methylbutyl)amino]benzenesulfonamide
CID 79896823
5-amino-3-[3-methoxypropyl(methyl)amino]-2-methylbenzenesulfonamide
CID 79895968
5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N,3-dimethylbenzenesulfonamide
CID 80628355
N-[(4-bromothiophen-2-yl)methyl]-N,3,5-trimethylaniline
CID 55193368
5-amino-3-[bis(cyclopropylmethyl)amino]-2-methylbenzenesulfonamide
CID 79901551
5-amino-3-[bis(2-methoxyethyl)amino]-2-methylbenzenesulfonamide
CID 79899801
3-amino-4-[(4-bromothiophen-2-yl)methyl-methylamino]-N-methylbenzamide
CID 82988917

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-3-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylbenzenesulfonamide (CID 79900394) is 5-amino-3-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-3-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-3-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylbenzenesulfonamide is Cc1c(N(C)Cc2cc(Br)cs2)cc(N)cc1S(N)(=O)=O.
What is the InChIKey of 5-amino-3-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylbenzenesulfonamide?
The InChIKey is HAWXIWOXCRJQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2S2/c1-8-12(4-10(15)5-13(8)21(16,18)19)17(2)6-11-3-9(14)7-20-11/h3-5,7H,6,15H2,1-2H3,(H2,16,18,19).
What are the key properties of 5-amino-3-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylbenzenesulfonamide?
5-amino-3-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylbenzenesulfonamide has a molecular weight of 390.33 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 79900394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).