2-bromo-5-(ethylaminomethyl)-N-(thian-3-yl)benzenesulfonamide

C14H21BrN2O2S2 — CID 106081365

IUPAC2-bromo-5-(ethylaminomethyl)-N-(thian-3-yl)benzenesulfonamide
SMILESCCNCc1ccc(Br)c(S(=O)(=O)NC2CCCSC2)c1
InChIInChI=1S/C14H21BrN2O2S2/c1-2-16-9-11-5-6-13(15)14(8-11)21(18,19)17-12-4-3-7-20-10-12/h5-6,8,12,16-17H,2-4,7,9-10H2,1H3
InChIKeyNZCXXUWVORXORV-UHFFFAOYSA-N
MW393.37 g/mol
LogP2.73
Rot. Bonds6

About 2-bromo-5-(ethylaminomethyl)-N-(thian-3-yl)benzenesulfonamide

2-bromo-5-(ethylaminomethyl)-N-(thian-3-yl)benzenesulfonamide (PubChem CID 106081365) has the molecular formula C14H21BrN2O2S2 and a molecular weight of 393.37 g/mol. Its IUPAC name is 2-bromo-5-(ethylaminomethyl)-N-(thian-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-5-(ethylaminomethyl)-N-(thian-3-yl)benzenesulfonamide
PubChem CID106081365
Molecular FormulaC14H21BrN2O2S2
Molecular Weight393.37 g/mol
Exact Mass392.02
IUPAC Name2-bromo-5-(ethylaminomethyl)-N-(thian-3-yl)benzenesulfonamide
SMILESCCNCc1ccc(Br)c(S(=O)(=O)NC2CCCSC2)c1
InChIInChI=1S/C14H21BrN2O2S2/c1-2-16-9-11-5-6-13(15)14(8-11)21(18,19)17-12-4-3-7-20-10-12/h5-6,8,12,16-17H,2-4,7,9-10H2,1H3
InChIKeyNZCXXUWVORXORV-UHFFFAOYSA-N
XLogP2.73
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-bromo-5-(ethylaminomethyl)-N-(thian-3-yl)benzenesulfonamide 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-(ethylaminomethyl)-2-fluoro-N-(thian-3-yl)benzenesulfonamide
CID 106081559
2-bromo-4-(propylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide
CID 106086331
4-(ethylaminomethyl)-2-methoxy-N-(thiolan-3-yl)benzenesulfonamide
CID 106086377
2,5-dibromo-4-methyl-N-(thian-3-yl)benzenesulfonamide
CID 115698659
2,4-dibromo-N-(thian-3-yl)benzenesulfonamide
CID 113250007
5-(ethylaminomethyl)-2-methyl-N-(thian-4-yl)benzenesulfonamide
CID 106084377
3-(ethylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide
CID 106086182
2-bromo-5-(propylaminomethyl)-N-(thian-3-yl)thiophene-3-sulfonamide
CID 106081454
3-amino-2,5-diethyl-N-(thian-3-yl)benzenesulfonamide
CID 107407005
2-bromo-5-(ethylaminomethyl)-N-pyrimidin-2-ylbenzenesulfonamide
CID 106071847
N-[(4-bromo-3-methylphenyl)methyl]thian-3-amine
CID 115676145
2-[(propan-2-ylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide
CID 106081448

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(ethylaminomethyl)-N-(thian-3-yl)benzenesulfonamide?
The IUPAC name of 2-bromo-5-(ethylaminomethyl)-N-(thian-3-yl)benzenesulfonamide (CID 106081365) is 2-bromo-5-(ethylaminomethyl)-N-(thian-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-5-(ethylaminomethyl)-N-(thian-3-yl)benzenesulfonamide?
The canonical SMILES for 2-bromo-5-(ethylaminomethyl)-N-(thian-3-yl)benzenesulfonamide is CCNCc1ccc(Br)c(S(=O)(=O)NC2CCCSC2)c1.
What is the InChIKey of 2-bromo-5-(ethylaminomethyl)-N-(thian-3-yl)benzenesulfonamide?
The InChIKey is NZCXXUWVORXORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S2/c1-2-16-9-11-5-6-13(15)14(8-11)21(18,19)17-12-4-3-7-20-10-12/h5-6,8,12,16-17H,2-4,7,9-10H2,1H3.
What are the key properties of 2-bromo-5-(ethylaminomethyl)-N-(thian-3-yl)benzenesulfonamide?
2-bromo-5-(ethylaminomethyl)-N-(thian-3-yl)benzenesulfonamide has a molecular weight of 393.37 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(ethylaminomethyl)-N-(thian-3-yl)benzenesulfonamide is sourced from PubChem (CID 106081365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).