5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N,3-dimethylbenzenesulfonamide

C13H14BrFN2O2S2 — CID 80628355

IUPAC5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N,3-dimethylbenzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)N(C)Cc2cc(Br)cs2)c1F
InChIInChI=1S/C13H14BrFN2O2S2/c1-8-3-10(16)5-12(13(8)15)21(18,19)17(2)6-11-4-9(14)7-20-11/h3-5,7H,6,16H2,1-2H3
InChIKeyUZGKJLBMKGSRNN-UHFFFAOYSA-N
MW393.30 g/mol
LogP3.36
Rot. Bonds4

About 5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N,3-dimethylbenzenesulfonamide

5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N,3-dimethylbenzenesulfonamide (PubChem CID 80628355) has the molecular formula C13H14BrFN2O2S2 and a molecular weight of 393.30 g/mol. Its IUPAC name is 5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N,3-dimethylbenzenesulfonamide
PubChem CID80628355
Molecular FormulaC13H14BrFN2O2S2
Molecular Weight393.30 g/mol
Exact Mass391.97
IUPAC Name5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N,3-dimethylbenzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)N(C)Cc2cc(Br)cs2)c1F
InChIInChI=1S/C13H14BrFN2O2S2/c1-8-3-10(16)5-12(13(8)15)21(18,19)17(2)6-11-4-9(14)7-20-11/h3-5,7H,6,16H2,1-2H3
InChIKeyUZGKJLBMKGSRNN-UHFFFAOYSA-N
XLogP3.36
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.30
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N,2-dimethylbenzenesulfonamide
CID 79899809
5-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylbenzenesulfonamide
CID 63420338
5-amino-2-fluoro-N,3-dimethyl-N-pentan-3-ylbenzenesulfonamide
CID 80645767
5-amino-2-fluoro-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 80642560
N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 102919792
4-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylbenzenesulfonamide
CID 63420380
5-amino-3-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylbenzenesulfonamide
CID 79900394
4-bromo-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N-methylbenzenesulfonamide
CID 103697383
5-amino-2-fluoro-N,3-dimethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 80640978
N-[(4-bromothiophen-2-yl)methyl]-N,5-dimethylthiophene-2-sulfonamide
CID 47318970
(4-bromothiophen-2-yl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297900
5-amino-2-fluoro-N,3-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 80641939

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N,3-dimethylbenzenesulfonamide?
The IUPAC name of 5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N,3-dimethylbenzenesulfonamide (CID 80628355) is 5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N,3-dimethylbenzenesulfonamide.
What is the SMILES notation for 5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N,3-dimethylbenzenesulfonamide?
The canonical SMILES for 5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N,3-dimethylbenzenesulfonamide is Cc1cc(N)cc(S(=O)(=O)N(C)Cc2cc(Br)cs2)c1F.
What is the InChIKey of 5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N,3-dimethylbenzenesulfonamide?
The InChIKey is UZGKJLBMKGSRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O2S2/c1-8-3-10(16)5-12(13(8)15)21(18,19)17(2)6-11-4-9(14)7-20-11/h3-5,7H,6,16H2,1-2H3.
What are the key properties of 5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N,3-dimethylbenzenesulfonamide?
5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N,3-dimethylbenzenesulfonamide has a molecular weight of 393.30 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 80628355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).