N-tert-butylsulfonyl-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)propyl]-3-fluoroazetidin-3-yl]methoxymethyl]-2-fluorobenzamide

C28H34Cl2F2N2O4S — CID 138516334

IUPACN-tert-butylsulfonyl-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)propyl]-3-fluoroazetidin-3-yl]methoxymethyl]-2-fluorobenzamide
SMILESCCC(c1cc(Cl)cc(Cl)c1)N1CC(F)(COCc2cc(F)c(C(=O)NS(=O)(=O)C(C)(C)C)cc2C2CC2)C1
InChIInChI=1S/C28H34Cl2F2N2O4S/c1-5-25(18-8-20(29)11-21(30)9-18)34-14-28(32,15-34)16-38-13-19-10-24(31)23(12-22(19)17-6-7-17)26(35)33-39(36,37)27(2,3)4/h8-12,17,25H,5-7,13-16H2,1-4H3,(H,33,35)
InChIKeyXFFQCXFAZDQFPV-UHFFFAOYSA-N
MW603.56 g/mol
LogP6.56
Rot. Bonds10

About N-tert-butylsulfonyl-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)propyl]-3-fluoroazetidin-3-yl]methoxymethyl]-2-fluorobenzamide

N-tert-butylsulfonyl-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)propyl]-3-fluoroazetidin-3-yl]methoxymethyl]-2-fluorobenzamide (PubChem CID 138516334) has the molecular formula C28H34Cl2F2N2O4S and a molecular weight of 603.56 g/mol. Its IUPAC name is N-tert-butylsulfonyl-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)propyl]-3-fluoroazetidin-3-yl]methoxymethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-tert-butylsulfonyl-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)propyl]-3-fluoroazetidin-3-yl]methoxymethyl]-2-fluorobenzamide
PubChem CID138516334
Molecular FormulaC28H34Cl2F2N2O4S
Molecular Weight603.56 g/mol
Exact Mass602.16
IUPAC NameN-tert-butylsulfonyl-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)propyl]-3-fluoroazetidin-3-yl]methoxymethyl]-2-fluorobenzamide
SMILESCCC(c1cc(Cl)cc(Cl)c1)N1CC(F)(COCc2cc(F)c(C(=O)NS(=O)(=O)C(C)(C)C)cc2C2CC2)C1
InChIInChI=1S/C28H34Cl2F2N2O4S/c1-5-25(18-8-20(29)11-21(30)9-18)34-14-28(32,15-34)16-38-13-19-10-24(31)23(12-22(19)17-6-7-17)26(35)33-39(36,37)27(2,3)4/h8-12,17,25H,5-7,13-16H2,1-4H3,(H,33,35)
InChIKeyXFFQCXFAZDQFPV-UHFFFAOYSA-N
XLogP6.56
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.56
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-tert-butylsulfonyl-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)propyl]-3-fluoroazetidin-3-yl]methoxymethyl]-2-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfonyl-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)propyl]-3-fluoroazetidin-3-yl]methoxymethyl]-2-fluorobenzamide?
The IUPAC name of N-tert-butylsulfonyl-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)propyl]-3-fluoroazetidin-3-yl]methoxymethyl]-2-fluorobenzamide (CID 138516334) is N-tert-butylsulfonyl-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)propyl]-3-fluoroazetidin-3-yl]methoxymethyl]-2-fluorobenzamide.
What is the SMILES notation for N-tert-butylsulfonyl-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)propyl]-3-fluoroazetidin-3-yl]methoxymethyl]-2-fluorobenzamide?
The canonical SMILES for N-tert-butylsulfonyl-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)propyl]-3-fluoroazetidin-3-yl]methoxymethyl]-2-fluorobenzamide is CCC(c1cc(Cl)cc(Cl)c1)N1CC(F)(COCc2cc(F)c(C(=O)NS(=O)(=O)C(C)(C)C)cc2C2CC2)C1.
What is the InChIKey of N-tert-butylsulfonyl-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)propyl]-3-fluoroazetidin-3-yl]methoxymethyl]-2-fluorobenzamide?
The InChIKey is XFFQCXFAZDQFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2F2N2O4S/c1-5-25(18-8-20(29)11-21(30)9-18)34-14-28(32,15-34)16-38-13-19-10-24(31)23(12-22(19)17-6-7-17)26(35)33-39(36,37)27(2,3)4/h8-12,17,25H,5-7,13-16H2,1-4H3,(H,33,35).
What are the key properties of N-tert-butylsulfonyl-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)propyl]-3-fluoroazetidin-3-yl]methoxymethyl]-2-fluorobenzamide?
N-tert-butylsulfonyl-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)propyl]-3-fluoroazetidin-3-yl]methoxymethyl]-2-fluorobenzamide has a molecular weight of 603.56 g/mol, XLogP of 6.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfonyl-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)propyl]-3-fluoroazetidin-3-yl]methoxymethyl]-2-fluorobenzamide is sourced from PubChem (CID 138516334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).