N-(2-bromoethyl)-N-cyclopropyl-4-propylbenzenesulfonamide

C14H20BrNO2S — CID 80668225

IUPACN-(2-bromoethyl)-N-cyclopropyl-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)N(CCBr)C2CC2)cc1
InChIInChI=1S/C14H20BrNO2S/c1-2-3-12-4-8-14(9-5-12)19(17,18)16(11-10-15)13-6-7-13/h4-5,8-9,13H,2-3,6-7,10-11H2,1H3
InChIKeyKUQDDKRHCHJFHC-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.19
Rot. Bonds7

About N-(2-bromoethyl)-N-cyclopropyl-4-propylbenzenesulfonamide

N-(2-bromoethyl)-N-cyclopropyl-4-propylbenzenesulfonamide (PubChem CID 80668225) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclopropyl-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclopropyl-4-propylbenzenesulfonamide
PubChem CID80668225
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC NameN-(2-bromoethyl)-N-cyclopropyl-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)N(CCBr)C2CC2)cc1
InChIInChI=1S/C14H20BrNO2S/c1-2-3-12-4-8-14(9-5-12)19(17,18)16(11-10-15)13-6-7-13/h4-5,8-9,13H,2-3,6-7,10-11H2,1H3
InChIKeyKUQDDKRHCHJFHC-UHFFFAOYSA-N
XLogP3.19
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.19
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)-N-cyclobutyl-4-propylbenzenesulfonamide
CID 102873568
N-cyclopentyl-N-prop-2-enyl-4-propylbenzenesulfonamide
CID 3782584
N-(oxan-4-yl)-4-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 90554922
N-butyl-N-cyclopropyl-4-fluorobenzenesulfonamide
CID 60751133
N-(2-bromoethyl)-N-cyclopropylethanesulfonamide
CID 80667041
4-(2-chloroethyl)-N-cyclopentyl-N-ethylbenzenesulfonamide
CID 43662724
2-[cyclopropyl-(4-ethylphenyl)sulfonylamino]acetic acid
CID 54945155
N-cyclopropyl-N-ethyl-4-(propylaminomethyl)benzenesulfonamide
CID 60824957
N-cyclopropyl-N-(2-hydroxyethyl)-4-(methylaminomethyl)benzenesulfonamide
CID 54995263
N-methyl-4-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 55136438
4-(aminomethyl)-N-cyclopropyl-N-(2-methoxyethyl)benzenesulfonamide
CID 61451779
N-cyclopropyl-N-(2-hydroxyethyl)-4-(propylamino)benzenesulfonamide
CID 62151572

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-cyclopropyl-4-propylbenzenesulfonamide?
The IUPAC name of N-(2-bromoethyl)-N-cyclopropyl-4-propylbenzenesulfonamide (CID 80668225) is N-(2-bromoethyl)-N-cyclopropyl-4-propylbenzenesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclopropyl-4-propylbenzenesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-N-cyclopropyl-4-propylbenzenesulfonamide is CCCc1ccc(S(=O)(=O)N(CCBr)C2CC2)cc1.
What is the InChIKey of N-(2-bromoethyl)-N-cyclopropyl-4-propylbenzenesulfonamide?
The InChIKey is KUQDDKRHCHJFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-2-3-12-4-8-14(9-5-12)19(17,18)16(11-10-15)13-6-7-13/h4-5,8-9,13H,2-3,6-7,10-11H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-cyclopropyl-4-propylbenzenesulfonamide?
N-(2-bromoethyl)-N-cyclopropyl-4-propylbenzenesulfonamide has a molecular weight of 346.29 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-cyclopropyl-4-propylbenzenesulfonamide is sourced from PubChem (CID 80668225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).