N-(3-bromo-5-chloro-2-fluorophenyl)-N-propylsulfonylpropane-1-sulfonamide

C12H16BrClFNO4S2 — CID 155434827

IUPACN-(3-bromo-5-chloro-2-fluorophenyl)-N-propylsulfonylpropane-1-sulfonamide
SMILESCCCS(=O)(=O)N(c1cc(Cl)cc(Br)c1F)S(=O)(=O)CCC
InChIInChI=1S/C12H16BrClFNO4S2/c1-3-5-21(17,18)16(22(19,20)6-4-2)11-8-9(14)7-10(13)12(11)15/h7-8H,3-6H2,1-2H3
InChIKeyZHBVTVDWXDJRCE-UHFFFAOYSA-N
MW436.75 g/mol
LogP3.53
Rot. Bonds7

About N-(3-bromo-5-chloro-2-fluorophenyl)-N-propylsulfonylpropane-1-sulfonamide

N-(3-bromo-5-chloro-2-fluorophenyl)-N-propylsulfonylpropane-1-sulfonamide (PubChem CID 155434827) has the molecular formula C12H16BrClFNO4S2 and a molecular weight of 436.75 g/mol. Its IUPAC name is N-(3-bromo-5-chloro-2-fluorophenyl)-N-propylsulfonylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-(3-bromo-5-chloro-2-fluorophenyl)-N-propylsulfonylpropane-1-sulfonamide
PubChem CID155434827
Molecular FormulaC12H16BrClFNO4S2
Molecular Weight436.75 g/mol
Exact Mass434.94
IUPAC NameN-(3-bromo-5-chloro-2-fluorophenyl)-N-propylsulfonylpropane-1-sulfonamide
SMILESCCCS(=O)(=O)N(c1cc(Cl)cc(Br)c1F)S(=O)(=O)CCC
InChIInChI=1S/C12H16BrClFNO4S2/c1-3-5-21(17,18)16(22(19,20)6-4-2)11-8-9(14)7-10(13)12(11)15/h7-8H,3-6H2,1-2H3
InChIKeyZHBVTVDWXDJRCE-UHFFFAOYSA-N
XLogP3.53
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.75
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-chloro-2-fluorophenyl)-N-propylsulfonylpropane-1-sulfonamide?
The IUPAC name of N-(3-bromo-5-chloro-2-fluorophenyl)-N-propylsulfonylpropane-1-sulfonamide (CID 155434827) is N-(3-bromo-5-chloro-2-fluorophenyl)-N-propylsulfonylpropane-1-sulfonamide.
What is the SMILES notation for N-(3-bromo-5-chloro-2-fluorophenyl)-N-propylsulfonylpropane-1-sulfonamide?
The canonical SMILES for N-(3-bromo-5-chloro-2-fluorophenyl)-N-propylsulfonylpropane-1-sulfonamide is CCCS(=O)(=O)N(c1cc(Cl)cc(Br)c1F)S(=O)(=O)CCC.
What is the InChIKey of N-(3-bromo-5-chloro-2-fluorophenyl)-N-propylsulfonylpropane-1-sulfonamide?
The InChIKey is ZHBVTVDWXDJRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClFNO4S2/c1-3-5-21(17,18)16(22(19,20)6-4-2)11-8-9(14)7-10(13)12(11)15/h7-8H,3-6H2,1-2H3.
What are the key properties of N-(3-bromo-5-chloro-2-fluorophenyl)-N-propylsulfonylpropane-1-sulfonamide?
N-(3-bromo-5-chloro-2-fluorophenyl)-N-propylsulfonylpropane-1-sulfonamide has a molecular weight of 436.75 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-chloro-2-fluorophenyl)-N-propylsulfonylpropane-1-sulfonamide is sourced from PubChem (CID 155434827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).