3-amino-5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylbenzenesulfonamide

C11H18BrN3O4S2 — CID 106333213

IUPAC3-amino-5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylbenzenesulfonamide
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)NCCCNS(C)(=O)=O
InChIInChI=1S/C11H18BrN3O4S2/c1-8-10(13)6-9(12)7-11(8)21(18,19)15-5-3-4-14-20(2,16)17/h6-7,14-15H,3-5,13H2,1-2H3
InChIKeyBMHVHMBAPPIOMS-UHFFFAOYSA-N
MW400.32 g/mol
LogP0.56
Rot. Bonds7

About 3-amino-5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylbenzenesulfonamide

3-amino-5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylbenzenesulfonamide (PubChem CID 106333213) has the molecular formula C11H18BrN3O4S2 and a molecular weight of 400.32 g/mol. Its IUPAC name is 3-amino-5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylbenzenesulfonamide
PubChem CID106333213
Molecular FormulaC11H18BrN3O4S2
Molecular Weight400.32 g/mol
Exact Mass398.99
IUPAC Name3-amino-5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylbenzenesulfonamide
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)NCCCNS(C)(=O)=O
InChIInChI=1S/C11H18BrN3O4S2/c1-8-10(13)6-9(12)7-11(8)21(18,19)15-5-3-4-14-20(2,16)17/h6-7,14-15H,3-5,13H2,1-2H3
InChIKeyBMHVHMBAPPIOMS-UHFFFAOYSA-N
XLogP0.56
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-5-bromo-N-(4-hydroxypentyl)-2-methylbenzenesulfonamide
CID 106119259
3-amino-5-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide
CID 114379255
3-amino-5-bromo-2-methyl-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
CID 114380334
3-[(3-amino-5-bromo-2-methylphenyl)sulfonylamino]-N-ethylpropanamide
CID 114380127
3-amino-5-bromo-N-(2-bromoprop-2-enyl)-2-methylbenzenesulfonamide
CID 114380174
3-amino-5-chloro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide
CID 106333250
3-amino-5-bromo-2-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 114379310
3-amino-5-bromo-2-methyl-N-(2-thiophen-3-ylethyl)benzenesulfonamide
CID 114379338
3-[(3-amino-5-bromo-2-methylphenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106274860
3-amino-5-bromo-2-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
CID 106392493
5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylthiophene-3-sulfonamide
CID 113254406
3-amino-5-bromo-N-(3-ethylpentan-3-yl)-2-methylbenzenesulfonamide
CID 114379785

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-amino-5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylbenzenesulfonamide (CID 106333213) is 3-amino-5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylbenzenesulfonamide is Cc1c(N)cc(Br)cc1S(=O)(=O)NCCCNS(C)(=O)=O.
What is the InChIKey of 3-amino-5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylbenzenesulfonamide?
The InChIKey is BMHVHMBAPPIOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O4S2/c1-8-10(13)6-9(12)7-11(8)21(18,19)15-5-3-4-14-20(2,16)17/h6-7,14-15H,3-5,13H2,1-2H3.
What are the key properties of 3-amino-5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylbenzenesulfonamide?
3-amino-5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylbenzenesulfonamide has a molecular weight of 400.32 g/mol, XLogP of 0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 106333213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).