4-(2-bromoethyl)-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide

C17H20BrNO3S — CID 110316621

IUPAC4-(2-bromoethyl)-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2ccc(CCBr)cc2)cc1
InChIInChI=1S/C17H20BrNO3S/c1-22-16-6-2-15(3-7-16)11-13-19-23(20,21)17-8-4-14(5-9-17)10-12-18/h2-9,19H,10-13H2,1H3
InChIKeySAEHNUSSNKRSOH-UHFFFAOYSA-N
MW398.32 g/mol
LogP3.15
Rot. Bonds8

About 4-(2-bromoethyl)-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide

4-(2-bromoethyl)-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide (PubChem CID 110316621) has the molecular formula C17H20BrNO3S and a molecular weight of 398.32 g/mol. Its IUPAC name is 4-(2-bromoethyl)-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(2-bromoethyl)-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
PubChem CID110316621
Molecular FormulaC17H20BrNO3S
Molecular Weight398.32 g/mol
Exact Mass397.03
IUPAC Name4-(2-bromoethyl)-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2ccc(CCBr)cc2)cc1
InChIInChI=1S/C17H20BrNO3S/c1-22-16-6-2-15(3-7-16)11-13-19-23(20,21)17-8-4-14(5-9-17)10-12-18/h2-9,19H,10-13H2,1H3
InChIKeySAEHNUSSNKRSOH-UHFFFAOYSA-N
XLogP3.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethylsulfonyl-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 55915922
4-hydrazinyl-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 19844131
N-[2-(4-methoxyphenyl)ethyl]-4-propan-2-yloxybenzenesulfonamide
CID 110755601
N-[2-(3,5-dimethoxyphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 25039968
6-amino-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-sulfonamide
CID 62149396
4-methoxy-N-[2-(4-methoxyphenyl)ethyl]-3-methylbenzenesulfonamide
CID 848320
4-methoxy-N-[3-[(4-methoxyphenyl)sulfonylamino]propyl]benzenesulfonamide
CID 2164945
3-chloro-4-methoxy-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 1254752
4-methoxy-N-[2-(1-methylpyrrol-3-yl)ethyl]benzenesulfonamide
CID 110789246
N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 2055080
N-[2-(4-ethoxy-3-methylphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 110788857
N-[2-(4-chlorophenyl)ethyl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 27646822

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 4-(2-bromoethyl)-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide (CID 110316621) is 4-(2-bromoethyl)-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-(2-bromoethyl)-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-(2-bromoethyl)-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide is COc1ccc(CCNS(=O)(=O)c2ccc(CCBr)cc2)cc1.
What is the InChIKey of 4-(2-bromoethyl)-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide?
The InChIKey is SAEHNUSSNKRSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO3S/c1-22-16-6-2-15(3-7-16)11-13-19-23(20,21)17-8-4-14(5-9-17)10-12-18/h2-9,19H,10-13H2,1H3.
What are the key properties of 4-(2-bromoethyl)-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide?
4-(2-bromoethyl)-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide has a molecular weight of 398.32 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 110316621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).