N-(5-bromo-4-methylpentyl)-3-methylbenzenesulfonamide

C13H20BrNO2S — CID 106158703

IUPACN-(5-bromo-4-methylpentyl)-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCCCC(C)CBr)c1
InChIInChI=1S/C13H20BrNO2S/c1-11-5-3-7-13(9-11)18(16,17)15-8-4-6-12(2)10-14/h3,5,7,9,12,15H,4,6,8,10H2,1-2H3
InChIKeyPJQOJYMLRYDBBQ-UHFFFAOYSA-N
MW334.28 g/mol
LogP3.08
Rot. Bonds7

About N-(5-bromo-4-methylpentyl)-3-methylbenzenesulfonamide

N-(5-bromo-4-methylpentyl)-3-methylbenzenesulfonamide (PubChem CID 106158703) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is N-(5-bromo-4-methylpentyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(5-bromo-4-methylpentyl)-3-methylbenzenesulfonamide
PubChem CID106158703
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC NameN-(5-bromo-4-methylpentyl)-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCCCC(C)CBr)c1
InChIInChI=1S/C13H20BrNO2S/c1-11-5-3-7-13(9-11)18(16,17)15-8-4-6-12(2)10-14/h3,5,7,9,12,15H,4,6,8,10H2,1-2H3
InChIKeyPJQOJYMLRYDBBQ-UHFFFAOYSA-N
XLogP3.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyanopropyl)-3-methylbenzenesulfonamide
CID 62667392
N-(5-bromo-4-methylpentyl)-4-chlorobenzenesulfonamide
CID 106158647
N-[2-(2-bromoethoxy)ethyl]-3-methylbenzenesulfonamide
CID 114295997
N-(1-bromopropan-2-yl)-3-methylbenzenesulfonamide
CID 114294358
N-[3-(butylamino)propyl]-3-methylbenzenesulfonamide
CID 155203443
N-(2-aminoethyl)-3-methylbenzenesulfonamide;hydrochloride
CID 119960152
N-(2-chloropropyl)-3-methylbenzenesulfonamide
CID 65033837
N-(3-methylbutyl)-N-[2-[(3-methylphenyl)sulfonylamino]ethyl]acetamide
CID 113056912
2,5-dibromo-N-(5-bromo-4-methylpentyl)-4-methylbenzenesulfonamide
CID 106158589
2-[2-[(3-methylphenyl)sulfonylamino]ethoxy]acetic acid
CID 79456829
5-bromo-N-(5-bromo-4-methylpentyl)thiophene-2-sulfonamide
CID 106158682
N'-hydroxy-4-[(3-methylphenyl)sulfonylamino]butanimidamide
CID 76952883

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-methylpentyl)-3-methylbenzenesulfonamide?
The IUPAC name of N-(5-bromo-4-methylpentyl)-3-methylbenzenesulfonamide (CID 106158703) is N-(5-bromo-4-methylpentyl)-3-methylbenzenesulfonamide.
What is the SMILES notation for N-(5-bromo-4-methylpentyl)-3-methylbenzenesulfonamide?
The canonical SMILES for N-(5-bromo-4-methylpentyl)-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)NCCCC(C)CBr)c1.
What is the InChIKey of N-(5-bromo-4-methylpentyl)-3-methylbenzenesulfonamide?
The InChIKey is PJQOJYMLRYDBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2S/c1-11-5-3-7-13(9-11)18(16,17)15-8-4-6-12(2)10-14/h3,5,7,9,12,15H,4,6,8,10H2,1-2H3.
What are the key properties of N-(5-bromo-4-methylpentyl)-3-methylbenzenesulfonamide?
N-(5-bromo-4-methylpentyl)-3-methylbenzenesulfonamide has a molecular weight of 334.28 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4-methylpentyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 106158703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).