3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-4-fluorobenzenesulfonamide

C17H20ClFN2O2S — CID 16890826

IUPAC3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-4-fluorobenzenesulfonamide
SMILESCN(C)c1ccc(CCCNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C17H20ClFN2O2S/c1-21(2)14-7-5-13(6-8-14)4-3-11-20-24(22,23)15-9-10-17(19)16(18)12-15/h5-10,12,20H,3-4,11H2,1-2H3
InChIKeyMHJWBXXNEORJQN-UHFFFAOYSA-N
MW370.88 g/mol
LogP3.46
Rot. Bonds7

About 3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-4-fluorobenzenesulfonamide

3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-4-fluorobenzenesulfonamide (PubChem CID 16890826) has the molecular formula C17H20ClFN2O2S and a molecular weight of 370.88 g/mol. Its IUPAC name is 3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-4-fluorobenzenesulfonamide
PubChem CID16890826
Molecular FormulaC17H20ClFN2O2S
Molecular Weight370.88 g/mol
Exact Mass370.09
IUPAC Name3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-4-fluorobenzenesulfonamide
SMILESCN(C)c1ccc(CCCNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C17H20ClFN2O2S/c1-21(2)14-7-5-13(6-8-14)4-3-11-20-24(22,23)15-9-10-17(19)16(18)12-15/h5-10,12,20H,3-4,11H2,1-2H3
InChIKeyMHJWBXXNEORJQN-UHFFFAOYSA-N
XLogP3.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-4-fluorobenzenesulfonamide (CID 16890826) is 3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-4-fluorobenzenesulfonamide is CN(C)c1ccc(CCCNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-4-fluorobenzenesulfonamide?
The InChIKey is MHJWBXXNEORJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2O2S/c1-21(2)14-7-5-13(6-8-14)4-3-11-20-24(22,23)15-9-10-17(19)16(18)12-15/h5-10,12,20H,3-4,11H2,1-2H3.
What are the key properties of 3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-4-fluorobenzenesulfonamide?
3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-4-fluorobenzenesulfonamide has a molecular weight of 370.88 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 16890826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).