3-amino-N-[(5-bromofuran-2-yl)methyl]-N,4,5-trimethylbenzenesulfonamide

C14H17BrN2O3S — CID 61115072

IUPAC3-amino-N-[(5-bromofuran-2-yl)methyl]-N,4,5-trimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)Cc2ccc(Br)o2)cc(N)c1C
InChIInChI=1S/C14H17BrN2O3S/c1-9-6-12(7-13(16)10(9)2)21(18,19)17(3)8-11-4-5-14(15)20-11/h4-7H,8,16H2,1-3H3
InChIKeyYWZSTCZYKKQPOT-UHFFFAOYSA-N
MW373.27 g/mol
LogP3.06
Rot. Bonds4

About 3-amino-N-[(5-bromofuran-2-yl)methyl]-N,4,5-trimethylbenzenesulfonamide

3-amino-N-[(5-bromofuran-2-yl)methyl]-N,4,5-trimethylbenzenesulfonamide (PubChem CID 61115072) has the molecular formula C14H17BrN2O3S and a molecular weight of 373.27 g/mol. Its IUPAC name is 3-amino-N-[(5-bromofuran-2-yl)methyl]-N,4,5-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[(5-bromofuran-2-yl)methyl]-N,4,5-trimethylbenzenesulfonamide
PubChem CID61115072
Molecular FormulaC14H17BrN2O3S
Molecular Weight373.27 g/mol
Exact Mass372.01
IUPAC Name3-amino-N-[(5-bromofuran-2-yl)methyl]-N,4,5-trimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)Cc2ccc(Br)o2)cc(N)c1C
InChIInChI=1S/C14H17BrN2O3S/c1-9-6-12(7-13(16)10(9)2)21(18,19)17(3)8-11-4-5-14(15)20-11/h4-7H,8,16H2,1-3H3
InChIKeyYWZSTCZYKKQPOT-UHFFFAOYSA-N
XLogP3.06
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 53.06
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

3-amino-N-[(5-bromofuran-2-yl)methyl]-5-chloro-N,4-dimethylbenzenesulfonamide
CID 61115068
N-[(5-bromofuran-2-yl)methyl]-4-methoxy-N,3,5-trimethylbenzenesulfonamide
CID 112823204
2-bromo-5-[[methyl(sulfamoyl)amino]methyl]furan
CID 112684674
3-amino-N-[3-(dimethylamino)propyl]-N,4,5-trimethylbenzenesulfonamide
CID 63695661
4-[(5-bromofuran-2-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid
CID 61073791
N-[(5-bromofuran-2-yl)methyl-methylsulfamoyl]-N-ethylethanamine
CID 86984289
N-[(5-bromofuran-2-yl)methyl]-2-chloro-N,4-dimethyl-1,3-thiazole-5-sulfonamide
CID 61047016
3-amino-4,5-dimethyl-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 43587373
4-bromo-3-fluoro-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 103697188
3-amino-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 43526090
3-amino-N,2,5-trimethyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 79885779
3-amino-N,4,5-trimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 63725570

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(5-bromofuran-2-yl)methyl]-N,4,5-trimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-[(5-bromofuran-2-yl)methyl]-N,4,5-trimethylbenzenesulfonamide (CID 61115072) is 3-amino-N-[(5-bromofuran-2-yl)methyl]-N,4,5-trimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[(5-bromofuran-2-yl)methyl]-N,4,5-trimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-[(5-bromofuran-2-yl)methyl]-N,4,5-trimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)N(C)Cc2ccc(Br)o2)cc(N)c1C.
What is the InChIKey of 3-amino-N-[(5-bromofuran-2-yl)methyl]-N,4,5-trimethylbenzenesulfonamide?
The InChIKey is YWZSTCZYKKQPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3S/c1-9-6-12(7-13(16)10(9)2)21(18,19)17(3)8-11-4-5-14(15)20-11/h4-7H,8,16H2,1-3H3.
What are the key properties of 3-amino-N-[(5-bromofuran-2-yl)methyl]-N,4,5-trimethylbenzenesulfonamide?
3-amino-N-[(5-bromofuran-2-yl)methyl]-N,4,5-trimethylbenzenesulfonamide has a molecular weight of 373.27 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(5-bromofuran-2-yl)methyl]-N,4,5-trimethylbenzenesulfonamide is sourced from PubChem (CID 61115072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).