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

C13H14BrFN2O2S2 — CID 79899809

IUPAC5-amino-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N,2-dimethylbenzenesulfonamide
SMILESCc1c(F)cc(N)cc1S(=O)(=O)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C13H14BrFN2O2S2/c1-8-12(15)4-10(16)5-13(8)21(18,19)17(2)6-11-3-9(14)7-20-11/h3-5,7H,6,16H2,1-2H3
InChIKeySVFQNENULGNPDW-UHFFFAOYSA-N
MW393.30 g/mol
LogP3.36
Rot. Bonds4

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

5-amino-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N,2-dimethylbenzenesulfonamide (PubChem CID 79899809) 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]-3-fluoro-N,2-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N,2-dimethylbenzenesulfonamide
PubChem CID79899809
Molecular FormulaC13H14BrFN2O2S2
Molecular Weight393.30 g/mol
Exact Mass391.97
IUPAC Name5-amino-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N,2-dimethylbenzenesulfonamide
SMILESCc1c(F)cc(N)cc1S(=O)(=O)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C13H14BrFN2O2S2/c1-8-12(15)4-10(16)5-13(8)21(18,19)17(2)6-11-3-9(14)7-20-11/h3-5,7H,6,16H2,1-2H3
InChIKeySVFQNENULGNPDW-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N,3-dimethylbenzenesulfonamide
CID 80628355
5-amino-3-fluoro-N,2-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 79896031
5-amino-3-fluoro-N,2-dimethyl-N-propylbenzenesulfonamide
CID 79896365
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-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylbenzenesulfonamide
CID 63420338
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
3-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 106913987
5-amino-3-fluoro-N-methoxy-N,2-dimethylbenzenesulfonamide
CID 79896813
N-[(4-bromothiophen-2-yl)methyl]-N,5-dimethylthiophene-2-sulfonamide
CID 47318970
5-amino-3-fluoro-N-(1-hydroxypropan-2-yl)-N,2-dimethylbenzenesulfonamide
CID 104551016

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N,2-dimethylbenzenesulfonamide?
The IUPAC name of 5-amino-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N,2-dimethylbenzenesulfonamide (CID 79899809) is 5-amino-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N,2-dimethylbenzenesulfonamide.
What is the SMILES notation for 5-amino-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N,2-dimethylbenzenesulfonamide?
The canonical SMILES for 5-amino-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N,2-dimethylbenzenesulfonamide is Cc1c(F)cc(N)cc1S(=O)(=O)N(C)Cc1cc(Br)cs1.
What is the InChIKey of 5-amino-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N,2-dimethylbenzenesulfonamide?
The InChIKey is SVFQNENULGNPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O2S2/c1-8-12(15)4-10(16)5-13(8)21(18,19)17(2)6-11-3-9(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]-3-fluoro-N,2-dimethylbenzenesulfonamide?
5-amino-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N,2-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]-3-fluoro-N,2-dimethylbenzenesulfonamide is sourced from PubChem (CID 79899809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).