N-butyl-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-sulfonamide

C16H23F3N2O3S2 — CID 10223407

IUPACN-butyl-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-sulfonamide
SMILESCCCCNS(=O)(=O)N1CC(S)CC1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C16H23F3N2O3S2/c1-2-3-4-20-26(22,23)21-8-13(25)6-12(21)10-24-9-11-5-15(18)16(19)7-14(11)17/h5,7,12-13,20,25H,2-4,6,8-10H2,1H3
InChIKeyNETUSJJXPNREKD-UHFFFAOYSA-N
MW412.50 g/mol
LogP2.63
Rot. Bonds9

About N-butyl-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-sulfonamide

N-butyl-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-sulfonamide (PubChem CID 10223407) has the molecular formula C16H23F3N2O3S2 and a molecular weight of 412.50 g/mol. Its IUPAC name is N-butyl-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-sulfonamide.

Molecular Properties

Compound NameN-butyl-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-sulfonamide
PubChem CID10223407
Molecular FormulaC16H23F3N2O3S2
Molecular Weight412.50 g/mol
Exact Mass412.11
IUPAC NameN-butyl-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-sulfonamide
SMILESCCCCNS(=O)(=O)N1CC(S)CC1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C16H23F3N2O3S2/c1-2-3-4-20-26(22,23)21-8-13(25)6-12(21)10-24-9-11-5-15(18)16(19)7-14(11)17/h5,7,12-13,20,25H,2-4,6,8-10H2,1H3
InChIKeyNETUSJJXPNREKD-UHFFFAOYSA-N
XLogP2.63
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-sulfonamide?
The IUPAC name of N-butyl-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-sulfonamide (CID 10223407) is N-butyl-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-sulfonamide.
What is the SMILES notation for N-butyl-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-sulfonamide?
The canonical SMILES for N-butyl-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-sulfonamide is CCCCNS(=O)(=O)N1CC(S)CC1COCc1cc(F)c(F)cc1F.
What is the InChIKey of N-butyl-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-sulfonamide?
The InChIKey is NETUSJJXPNREKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O3S2/c1-2-3-4-20-26(22,23)21-8-13(25)6-12(21)10-24-9-11-5-15(18)16(19)7-14(11)17/h5,7,12-13,20,25H,2-4,6,8-10H2,1H3.
What are the key properties of N-butyl-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-sulfonamide?
N-butyl-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-sulfonamide has a molecular weight of 412.50 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 10223407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).