N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chlorobutane-1-sulfonamide

C13H19BrClNO3S — CID 116815789

IUPACN-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chlorobutane-1-sulfonamide
SMILESCOc1ccc(C(C)NS(=O)(=O)CCCCCl)cc1Br
InChIInChI=1S/C13H19BrClNO3S/c1-10(16-20(17,18)8-4-3-7-15)11-5-6-13(19-2)12(14)9-11/h5-6,9-10,16H,3-4,7-8H2,1-2H3
InChIKeyRRTZZRIYZUOQNP-UHFFFAOYSA-N
MW384.72 g/mol
LogP3.46
Rot. Bonds8

About N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chlorobutane-1-sulfonamide

N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chlorobutane-1-sulfonamide (PubChem CID 116815789) has the molecular formula C13H19BrClNO3S and a molecular weight of 384.72 g/mol. Its IUPAC name is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chlorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chlorobutane-1-sulfonamide
PubChem CID116815789
Molecular FormulaC13H19BrClNO3S
Molecular Weight384.72 g/mol
Exact Mass383.00
IUPAC NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chlorobutane-1-sulfonamide
SMILESCOc1ccc(C(C)NS(=O)(=O)CCCCCl)cc1Br
InChIInChI=1S/C13H19BrClNO3S/c1-10(16-20(17,18)8-4-3-7-15)11-5-6-13(19-2)12(14)9-11/h5-6,9-10,16H,3-4,7-8H2,1-2H3
InChIKeyRRTZZRIYZUOQNP-UHFFFAOYSA-N
XLogP3.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.72
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-chloropropane-1-sulfonamide
CID 54877751
4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1-sulfonamide
CID 114009928
N-[1-(4-tert-butylphenyl)ethyl]-3-chloropropane-1-sulfonamide
CID 60958604
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-ethylethanesulfonamide
CID 103901899
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chlorobenzenesulfonamide
CID 46445215
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroacetamide
CID 43701574
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-(2-methoxyethoxy)benzenesulfonamide
CID 55598938
3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propane-1-sulfonamide
CID 107858598
3-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]propane-1-sulfonamide
CID 43654382
(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propane-1-sulfonamide
CID 60959785
1-(3-bromo-4-methoxyphenyl)ethylhydrazine
CID 82478801

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chlorobutane-1-sulfonamide?
The IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chlorobutane-1-sulfonamide (CID 116815789) is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chlorobutane-1-sulfonamide.
What is the SMILES notation for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chlorobutane-1-sulfonamide?
The canonical SMILES for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chlorobutane-1-sulfonamide is COc1ccc(C(C)NS(=O)(=O)CCCCCl)cc1Br.
What is the InChIKey of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chlorobutane-1-sulfonamide?
The InChIKey is RRTZZRIYZUOQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNO3S/c1-10(16-20(17,18)8-4-3-7-15)11-5-6-13(19-2)12(14)9-11/h5-6,9-10,16H,3-4,7-8H2,1-2H3.
What are the key properties of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chlorobutane-1-sulfonamide?
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chlorobutane-1-sulfonamide has a molecular weight of 384.72 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chlorobutane-1-sulfonamide is sourced from PubChem (CID 116815789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).