3-amino-5-bromo-N-[(5-ethylthiophen-2-yl)methyl]-2-methylbenzenesulfonamide

C14H17BrN2O2S2 — CID 106006788

IUPAC3-amino-5-bromo-N-[(5-ethylthiophen-2-yl)methyl]-2-methylbenzenesulfonamide
SMILESCCc1ccc(CNS(=O)(=O)c2cc(Br)cc(N)c2C)s1
InChIInChI=1S/C14H17BrN2O2S2/c1-3-11-4-5-12(20-11)8-17-21(18,19)14-7-10(15)6-13(16)9(14)2/h4-7,17H,3,8,16H2,1-2H3
InChIKeyLUVOMGLKRXBBLA-UHFFFAOYSA-N
MW389.34 g/mol
LogP3.44
Rot. Bonds5

About 3-amino-5-bromo-N-[(5-ethylthiophen-2-yl)methyl]-2-methylbenzenesulfonamide

3-amino-5-bromo-N-[(5-ethylthiophen-2-yl)methyl]-2-methylbenzenesulfonamide (PubChem CID 106006788) has the molecular formula C14H17BrN2O2S2 and a molecular weight of 389.34 g/mol. Its IUPAC name is 3-amino-5-bromo-N-[(5-ethylthiophen-2-yl)methyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-bromo-N-[(5-ethylthiophen-2-yl)methyl]-2-methylbenzenesulfonamide
PubChem CID106006788
Molecular FormulaC14H17BrN2O2S2
Molecular Weight389.34 g/mol
Exact Mass387.99
IUPAC Name3-amino-5-bromo-N-[(5-ethylthiophen-2-yl)methyl]-2-methylbenzenesulfonamide
SMILESCCc1ccc(CNS(=O)(=O)c2cc(Br)cc(N)c2C)s1
InChIInChI=1S/C14H17BrN2O2S2/c1-3-11-4-5-12(20-11)8-17-21(18,19)14-7-10(15)6-13(16)9(14)2/h4-7,17H,3,8,16H2,1-2H3
InChIKeyLUVOMGLKRXBBLA-UHFFFAOYSA-N
XLogP3.44
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 53.44
H-Bond Donors ≤ 52
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-ethylthiophen-2-yl)methyl]-2,5-dimethylbenzenesulfonamide
CID 106006813
3-amino-5-bromo-2-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 114378807
3-amino-5-bromo-N-[(3-ethylthiophen-2-yl)methyl]-2-methylbenzenesulfonamide
CID 114379930
5-amino-4-bromo-N-[(5-ethylthiophen-2-yl)methyl]-2-fluorobenzenesulfonamide
CID 106006764
2-amino-N-[(5-ethylthiophen-2-yl)methyl]-4-fluorobenzenesulfonamide
CID 106006794
2-amino-5-chloro-N-[(5-ethylthiophen-2-yl)methyl]benzenesulfonamide
CID 106006795
5-amino-3-bromo-N-[(5-ethylthiophen-2-yl)methyl]-2-fluorobenzenesulfonamide
CID 106006837
5-amino-2-ethyl-N-[(5-ethylthiophen-2-yl)methyl]benzenesulfonamide
CID 106006826
3-amino-N-[(5-ethylthiophen-2-yl)methyl]-2,6-dimethylbenzenesulfonamide
CID 106006828
5-amino-N-[(5-ethylthiophen-2-yl)methyl]-2-fluoro-3-methylbenzenesulfonamide
CID 106006763
4-amino-2-chloro-N-[(5-ethylthiophen-2-yl)methyl]benzenesulfonamide
CID 106006773
3-amino-5-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide
CID 114379255

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N-[(5-ethylthiophen-2-yl)methyl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-amino-5-bromo-N-[(5-ethylthiophen-2-yl)methyl]-2-methylbenzenesulfonamide (CID 106006788) is 3-amino-5-bromo-N-[(5-ethylthiophen-2-yl)methyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-bromo-N-[(5-ethylthiophen-2-yl)methyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-bromo-N-[(5-ethylthiophen-2-yl)methyl]-2-methylbenzenesulfonamide is CCc1ccc(CNS(=O)(=O)c2cc(Br)cc(N)c2C)s1.
What is the InChIKey of 3-amino-5-bromo-N-[(5-ethylthiophen-2-yl)methyl]-2-methylbenzenesulfonamide?
The InChIKey is LUVOMGLKRXBBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2S2/c1-3-11-4-5-12(20-11)8-17-21(18,19)14-7-10(15)6-13(16)9(14)2/h4-7,17H,3,8,16H2,1-2H3.
What are the key properties of 3-amino-5-bromo-N-[(5-ethylthiophen-2-yl)methyl]-2-methylbenzenesulfonamide?
3-amino-5-bromo-N-[(5-ethylthiophen-2-yl)methyl]-2-methylbenzenesulfonamide has a molecular weight of 389.34 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-N-[(5-ethylthiophen-2-yl)methyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 106006788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).