N-(2-bromo-6-chloro-4-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide

C12H17BrClFN2O2S — CID 106087689

IUPACN-(2-bromo-6-chloro-4-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide
SMILESCCNCCCCS(=O)(=O)Nc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C12H17BrClFN2O2S/c1-2-16-5-3-4-6-20(18,19)17-12-10(13)7-9(15)8-11(12)14/h7-8,16-17H,2-6H2,1H3
InChIKeyKXEKSXMKIDQPRO-UHFFFAOYSA-N
MW387.70 g/mol
LogP3.37
Rot. Bonds8

About N-(2-bromo-6-chloro-4-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide

N-(2-bromo-6-chloro-4-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide (PubChem CID 106087689) has the molecular formula C12H17BrClFN2O2S and a molecular weight of 387.70 g/mol. Its IUPAC name is N-(2-bromo-6-chloro-4-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-6-chloro-4-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide
PubChem CID106087689
Molecular FormulaC12H17BrClFN2O2S
Molecular Weight387.70 g/mol
Exact Mass385.99
IUPAC NameN-(2-bromo-6-chloro-4-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide
SMILESCCNCCCCS(=O)(=O)Nc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C12H17BrClFN2O2S/c1-2-16-5-3-4-6-20(18,19)17-12-10(13)7-9(15)8-11(12)14/h7-8,16-17H,2-6H2,1H3
InChIKeyKXEKSXMKIDQPRO-UHFFFAOYSA-N
XLogP3.37
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.70
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 89775133
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CID 54973961
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CID 61549267
CID 61549267
CID 61549328
CID 61549328
CID 61549374
CID 61549374
CID 61549438
CID 61549438
CID 83079000
CID 83079000
CID 83087115
CID 83087115
CID 83087944
CID 83087944
CID 83088206
CID 83088206
CID 83088481
CID 83088481

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-6-chloro-4-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide?
The IUPAC name of N-(2-bromo-6-chloro-4-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide (CID 106087689) is N-(2-bromo-6-chloro-4-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide.
What is the SMILES notation for N-(2-bromo-6-chloro-4-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide?
The canonical SMILES for N-(2-bromo-6-chloro-4-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide is CCNCCCCS(=O)(=O)Nc1c(Cl)cc(F)cc1Br.
What is the InChIKey of N-(2-bromo-6-chloro-4-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide?
The InChIKey is KXEKSXMKIDQPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClFN2O2S/c1-2-16-5-3-4-6-20(18,19)17-12-10(13)7-9(15)8-11(12)14/h7-8,16-17H,2-6H2,1H3.
What are the key properties of N-(2-bromo-6-chloro-4-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide?
N-(2-bromo-6-chloro-4-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide has a molecular weight of 387.70 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-6-chloro-4-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide is sourced from PubChem (CID 106087689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).