3-amino-4-bromo-N-[2-(methanesulfonamido)ethyl]benzamide

C10H14BrN3O3S — CID 61094438

IUPAC3-amino-4-bromo-N-[2-(methanesulfonamido)ethyl]benzamide
SMILESCS(=O)(=O)NCCNC(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C10H14BrN3O3S/c1-18(16,17)14-5-4-13-10(15)7-2-3-8(11)9(12)6-7/h2-3,6,14H,4-5,12H2,1H3,(H,13,15)
InChIKeyFVFKYFADULIHCS-UHFFFAOYSA-N
MW336.21 g/mol
LogP0.31
Rot. Bonds5

About 3-amino-4-bromo-N-[2-(methanesulfonamido)ethyl]benzamide

3-amino-4-bromo-N-[2-(methanesulfonamido)ethyl]benzamide (PubChem CID 61094438) has the molecular formula C10H14BrN3O3S and a molecular weight of 336.21 g/mol. Its IUPAC name is 3-amino-4-bromo-N-[2-(methanesulfonamido)ethyl]benzamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-[2-(methanesulfonamido)ethyl]benzamide
PubChem CID61094438
Molecular FormulaC10H14BrN3O3S
Molecular Weight336.21 g/mol
Exact Mass334.99
IUPAC Name3-amino-4-bromo-N-[2-(methanesulfonamido)ethyl]benzamide
SMILESCS(=O)(=O)NCCNC(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C10H14BrN3O3S/c1-18(16,17)14-5-4-13-10(15)7-2-3-8(11)9(12)6-7/h2-3,6,14H,4-5,12H2,1H3,(H,13,15)
InChIKeyFVFKYFADULIHCS-UHFFFAOYSA-N
XLogP0.31
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-bromo-N-methylsulfonylbenzamide
CID 107813359
methyl 4-[(3-amino-4-bromobenzoyl)amino]butanoate
CID 114003913
3-amino-4-(dimethylamino)-N-[3-(methanesulfonamido)propyl]benzamide
CID 106332615
3-amino-4-bromo-N-(2-methylpropyl)benzamide
CID 39369897
2-bromo-N-[2-(methanesulfonamido)ethyl]-5-methylbenzamide
CID 80980104
3-amino-4-bromo-N-(3-ethylsulfanylpropyl)benzamide
CID 114247757
3-amino-4-bromo-N-(7-methyloctyl)benzamide
CID 107813039
3-amino-4-bromo-N-(2-hydroxypropyl)benzamide
CID 61094213
3-amino-4-bromo-N-[(2R)-2-hydroxypropyl]benzamide
CID 107211110
3-amino-4-bromo-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 61092685
3-carbamothioyl-N-[2-(methanesulfonamido)ethyl]benzamide
CID 43546221
2-bromo-5-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide
CID 36907101

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-[2-(methanesulfonamido)ethyl]benzamide?
The IUPAC name of 3-amino-4-bromo-N-[2-(methanesulfonamido)ethyl]benzamide (CID 61094438) is 3-amino-4-bromo-N-[2-(methanesulfonamido)ethyl]benzamide.
What is the SMILES notation for 3-amino-4-bromo-N-[2-(methanesulfonamido)ethyl]benzamide?
The canonical SMILES for 3-amino-4-bromo-N-[2-(methanesulfonamido)ethyl]benzamide is CS(=O)(=O)NCCNC(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 3-amino-4-bromo-N-[2-(methanesulfonamido)ethyl]benzamide?
The InChIKey is FVFKYFADULIHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O3S/c1-18(16,17)14-5-4-13-10(15)7-2-3-8(11)9(12)6-7/h2-3,6,14H,4-5,12H2,1H3,(H,13,15).
What are the key properties of 3-amino-4-bromo-N-[2-(methanesulfonamido)ethyl]benzamide?
3-amino-4-bromo-N-[2-(methanesulfonamido)ethyl]benzamide has a molecular weight of 336.21 g/mol, XLogP of 0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-[2-(methanesulfonamido)ethyl]benzamide is sourced from PubChem (CID 61094438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).