N-(5-bromopentan-2-yl)-4-methylbenzenesulfonamide

C12H18BrNO2S — CID 114294982

IUPACN-(5-bromopentan-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)CCCBr)cc1
InChIInChI=1S/C12H18BrNO2S/c1-10-5-7-12(8-6-10)17(15,16)14-11(2)4-3-9-13/h5-8,11,14H,3-4,9H2,1-2H3
InChIKeyMYLOKBSMJLXJQB-UHFFFAOYSA-N
MW320.25 g/mol
LogP2.84
Rot. Bonds6

About N-(5-bromopentan-2-yl)-4-methylbenzenesulfonamide

N-(5-bromopentan-2-yl)-4-methylbenzenesulfonamide (PubChem CID 114294982) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is N-(5-bromopentan-2-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(5-bromopentan-2-yl)-4-methylbenzenesulfonamide
PubChem CID114294982
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC NameN-(5-bromopentan-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)CCCBr)cc1
InChIInChI=1S/C12H18BrNO2S/c1-10-5-7-12(8-6-10)17(15,16)14-11(2)4-3-9-13/h5-8,11,14H,3-4,9H2,1-2H3
InChIKeyMYLOKBSMJLXJQB-UHFFFAOYSA-N
XLogP2.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-5-(diethylamino)pentan-2-yl]-4-methylbenzenesulfonamide
CID 40537050
4-methyl-N-[(2R,4R)-4-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzenesulfonamide
CID 73054079
N-[(2S)-hex-5-en-2-yl]-4-methylbenzenesulfonamide
CID 102308151
4-methyl-N-(1-sulfanylpropan-2-yl)benzenesulfonamide
CID 22711650
4-methyl-N-[(2S)-pent-4-yn-2-yl]benzenesulfonamide
CID 86604885
3-[(4-methylphenyl)sulfonylamino]butylcarbamic acid
CID 139490787
4-bromo-N-[(2R)-6-methylheptan-2-yl]benzenesulfonamide
CID 2289585
4-bromo-N-hexan-2-ylbenzenesulfonamide
CID 55050164
N-(4-bromobutan-2-yl)-4-methoxybenzenesulfonamide
CID 83180710
N-[(3R)-1-hydroxy-4-methylpentan-3-yl]-4-methylbenzenesulfonamide
CID 97070553
4-hydroxy-N-(6-methylheptan-2-yl)benzenesulfonamide
CID 61470475
N-[5-(diethylamino)pentan-2-yl]-4-phenylbenzenesulfonamide
CID 3679423

Frequently Asked Questions

What is the IUPAC name of N-(5-bromopentan-2-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(5-bromopentan-2-yl)-4-methylbenzenesulfonamide (CID 114294982) is N-(5-bromopentan-2-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(5-bromopentan-2-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(5-bromopentan-2-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)CCCBr)cc1.
What is the InChIKey of N-(5-bromopentan-2-yl)-4-methylbenzenesulfonamide?
The InChIKey is MYLOKBSMJLXJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-10-5-7-12(8-6-10)17(15,16)14-11(2)4-3-9-13/h5-8,11,14H,3-4,9H2,1-2H3.
What are the key properties of N-(5-bromopentan-2-yl)-4-methylbenzenesulfonamide?
N-(5-bromopentan-2-yl)-4-methylbenzenesulfonamide has a molecular weight of 320.25 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromopentan-2-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 114294982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).