N-(2-bromoethyl)-2,4-dimethyl-N-propan-2-ylbenzenesulfonamide

C13H20BrNO2S — CID 80670731

IUPACN-(2-bromoethyl)-2,4-dimethyl-N-propan-2-ylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCBr)C(C)C)c(C)c1
InChIInChI=1S/C13H20BrNO2S/c1-10(2)15(8-7-14)18(16,17)13-6-5-11(3)9-12(13)4/h5-6,9-10H,7-8H2,1-4H3
InChIKeyZMBQHUXIBSVZGZ-UHFFFAOYSA-N
MW334.28 g/mol
LogP3.10
Rot. Bonds5

About N-(2-bromoethyl)-2,4-dimethyl-N-propan-2-ylbenzenesulfonamide

N-(2-bromoethyl)-2,4-dimethyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 80670731) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is N-(2-bromoethyl)-2,4-dimethyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-2,4-dimethyl-N-propan-2-ylbenzenesulfonamide
PubChem CID80670731
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC NameN-(2-bromoethyl)-2,4-dimethyl-N-propan-2-ylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCBr)C(C)C)c(C)c1
InChIInChI=1S/C13H20BrNO2S/c1-10(2)15(8-7-14)18(16,17)13-6-5-11(3)9-12(13)4/h5-6,9-10H,7-8H2,1-4H3
InChIKeyZMBQHUXIBSVZGZ-UHFFFAOYSA-N
XLogP3.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-2,4-dimethyl-N-propylbenzenesulfonamide
CID 80672779
3-[(2,4-dimethylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76911591
2-bromo-N-(2-hydroxyethyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 43574659
3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]butanoic acid
CID 62827784
N-(1-chloropropan-2-yl)-N,2,4-trimethylbenzenesulfonamide
CID 104556527
N-(2-aminopropyl)-N,2,4-trimethylbenzenesulfonamide
CID 63766579
N-(2-bromoethyl)-8-methyl-N-propan-2-ylquinoline-5-sulfonamide
CID 104774193
N-(2-bromoethyl)-N-propan-2-ylnaphthalene-1-sulfonamide
CID 114795644
N-(2-bromoethyl)-2,5-dichloro-N-propan-2-ylthiophene-3-sulfonamide
CID 80670842
4-(aminomethyl)-N-(2-methoxyethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 106997085
2-bromo-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61216605
N-(2-aminoethyl)-N-ethyl-2,4-dimethylbenzenesulfonamide
CID 28707755

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2,4-dimethyl-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-(2-bromoethyl)-2,4-dimethyl-N-propan-2-ylbenzenesulfonamide (CID 80670731) is N-(2-bromoethyl)-2,4-dimethyl-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-2,4-dimethyl-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-2,4-dimethyl-N-propan-2-ylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCBr)C(C)C)c(C)c1.
What is the InChIKey of N-(2-bromoethyl)-2,4-dimethyl-N-propan-2-ylbenzenesulfonamide?
The InChIKey is ZMBQHUXIBSVZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2S/c1-10(2)15(8-7-14)18(16,17)13-6-5-11(3)9-12(13)4/h5-6,9-10H,7-8H2,1-4H3.
What are the key properties of N-(2-bromoethyl)-2,4-dimethyl-N-propan-2-ylbenzenesulfonamide?
N-(2-bromoethyl)-2,4-dimethyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 334.28 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2,4-dimethyl-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 80670731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).