N-(2-bromoethyl)-N-butyl-2-chlorobenzenesulfonamide

C12H17BrClNO2S — CID 80668725

IUPACN-(2-bromoethyl)-N-butyl-2-chlorobenzenesulfonamide
SMILESCCCCN(CCBr)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C12H17BrClNO2S/c1-2-3-9-15(10-8-13)18(16,17)12-7-5-4-6-11(12)14/h4-7H,2-3,8-10H2,1H3
InChIKeyDTTLGHQCGJVMEW-UHFFFAOYSA-N
MW354.70 g/mol
LogP3.53
Rot. Bonds7

About N-(2-bromoethyl)-N-butyl-2-chlorobenzenesulfonamide

N-(2-bromoethyl)-N-butyl-2-chlorobenzenesulfonamide (PubChem CID 80668725) has the molecular formula C12H17BrClNO2S and a molecular weight of 354.70 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-butyl-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-butyl-2-chlorobenzenesulfonamide
PubChem CID80668725
Molecular FormulaC12H17BrClNO2S
Molecular Weight354.70 g/mol
Exact Mass352.99
IUPAC NameN-(2-bromoethyl)-N-butyl-2-chlorobenzenesulfonamide
SMILESCCCCN(CCBr)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C12H17BrClNO2S/c1-2-3-9-15(10-8-13)18(16,17)12-7-5-4-6-11(12)14/h4-7H,2-3,8-10H2,1H3
InChIKeyDTTLGHQCGJVMEW-UHFFFAOYSA-N
XLogP3.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.70
LogP ≤ 53.53
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-butyl-2,5-dichlorobenzenesulfonamide
CID 80669261
N-(2-bromoethyl)-N-butyl-2-(trifluoromethyl)benzenesulfonamide
CID 80669345
2-chloro-N-(2-chloroethyl)-N-propylbenzenesulfonamide
CID 63397021
2-chloro-N-ethyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 60957799
N-(2-bromoethyl)-2-methyl-N-propylbenzenesulfonamide
CID 80673519
N-benzyl-2-chloro-N-propylbenzenesulfonamide
CID 134017133
N-butyl-N-(2-chloroethyl)naphthalene-1-sulfonamide
CID 114795610
N-(2-bromoethyl)-N-butyl-1-phenylmethanesulfonamide
CID 80669812
N-(1-bromopropan-2-yl)-2-chloro-N-methylbenzenesulfonamide
CID 104556414
3-[(2-chlorophenyl)sulfonyl-ethylamino]propanethioamide
CID 54992834
N-(2-bromoethyl)-N-ethyl-2-fluorobenzenesulfonamide
CID 80675750
N-butyl-N-[2-[(2-chlorophenyl)sulfonylamino]ethyl]acetamide
CID 113052499

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-butyl-2-chlorobenzenesulfonamide?
The IUPAC name of N-(2-bromoethyl)-N-butyl-2-chlorobenzenesulfonamide (CID 80668725) is N-(2-bromoethyl)-N-butyl-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-N-butyl-2-chlorobenzenesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-N-butyl-2-chlorobenzenesulfonamide is CCCCN(CCBr)S(=O)(=O)c1ccccc1Cl.
What is the InChIKey of N-(2-bromoethyl)-N-butyl-2-chlorobenzenesulfonamide?
The InChIKey is DTTLGHQCGJVMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO2S/c1-2-3-9-15(10-8-13)18(16,17)12-7-5-4-6-11(12)14/h4-7H,2-3,8-10H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-butyl-2-chlorobenzenesulfonamide?
N-(2-bromoethyl)-N-butyl-2-chlorobenzenesulfonamide has a molecular weight of 354.70 g/mol, XLogP of 3.53, 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-butyl-2-chlorobenzenesulfonamide is sourced from PubChem (CID 80668725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).