N-[4-methyl-6-[2-(propylamino)ethoxy]-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide

C18H22F3N3O4S — CID 66883113

IUPACN-[4-methyl-6-[2-(propylamino)ethoxy]-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCCCNCCOc1cc(C)c(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C18H22F3N3O4S/c1-3-8-22-9-10-27-17-11-13(2)16(12-23-17)24-29(25,26)15-6-4-14(5-7-15)28-18(19,20)21/h4-7,11-12,22,24H,3,8-10H2,1-2H3
InChIKeyJZONRCORRWGFAI-UHFFFAOYSA-N
MW433.45 g/mol
LogP3.47
Rot. Bonds10

About N-[4-methyl-6-[2-(propylamino)ethoxy]-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[4-methyl-6-[2-(propylamino)ethoxy]-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 66883113) has the molecular formula C18H22F3N3O4S and a molecular weight of 433.45 g/mol. Its IUPAC name is N-[4-methyl-6-[2-(propylamino)ethoxy]-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-methyl-6-[2-(propylamino)ethoxy]-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID66883113
Molecular FormulaC18H22F3N3O4S
Molecular Weight433.45 g/mol
Exact Mass433.13
IUPAC NameN-[4-methyl-6-[2-(propylamino)ethoxy]-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCCCNCCOc1cc(C)c(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C18H22F3N3O4S/c1-3-8-22-9-10-27-17-11-13(2)16(12-23-17)24-29(25,26)15-6-4-14(5-7-15)28-18(19,20)21/h4-7,11-12,22,24H,3,8-10H2,1-2H3
InChIKeyJZONRCORRWGFAI-UHFFFAOYSA-N
XLogP3.47
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-6-[2-(propylamino)ethoxy]-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[4-methyl-6-[2-(propylamino)ethoxy]-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 66883113) is N-[4-methyl-6-[2-(propylamino)ethoxy]-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[4-methyl-6-[2-(propylamino)ethoxy]-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[4-methyl-6-[2-(propylamino)ethoxy]-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide is CCCNCCOc1cc(C)c(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of N-[4-methyl-6-[2-(propylamino)ethoxy]-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is JZONRCORRWGFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O4S/c1-3-8-22-9-10-27-17-11-13(2)16(12-23-17)24-29(25,26)15-6-4-14(5-7-15)28-18(19,20)21/h4-7,11-12,22,24H,3,8-10H2,1-2H3.
What are the key properties of N-[4-methyl-6-[2-(propylamino)ethoxy]-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[4-methyl-6-[2-(propylamino)ethoxy]-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 433.45 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-6-[2-(propylamino)ethoxy]-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 66883113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).