1-[(2,4-difluorophenyl)methylsulfonylamino]-N-[4-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxamide

C20H20F2N2O4S2 — CID 100780860

IUPAC1-[(2,4-difluorophenyl)methylsulfonylamino]-N-[4-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(OC2CSC2)cc1)C1(NS(=O)(=O)Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C20H20F2N2O4S2/c21-14-2-1-13(18(22)9-14)12-30(26,27)24-20(7-8-20)19(25)23-15-3-5-16(6-4-15)28-17-10-29-11-17/h1-6,9,17,24H,7-8,10-12H2,(H,23,25)
InChIKeyUIRXEIDAHXBNEG-UHFFFAOYSA-N
MW454.52 g/mol
LogP3.05
Rot. Bonds8

About 1-[(2,4-difluorophenyl)methylsulfonylamino]-N-[4-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxamide

1-[(2,4-difluorophenyl)methylsulfonylamino]-N-[4-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxamide (PubChem CID 100780860) has the molecular formula C20H20F2N2O4S2 and a molecular weight of 454.52 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methylsulfonylamino]-N-[4-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methylsulfonylamino]-N-[4-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxamide
PubChem CID100780860
Molecular FormulaC20H20F2N2O4S2
Molecular Weight454.52 g/mol
Exact Mass454.08
IUPAC Name1-[(2,4-difluorophenyl)methylsulfonylamino]-N-[4-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(OC2CSC2)cc1)C1(NS(=O)(=O)Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C20H20F2N2O4S2/c21-14-2-1-13(18(22)9-14)12-30(26,27)24-20(7-8-20)19(25)23-15-3-5-16(6-4-15)28-17-10-29-11-17/h1-6,9,17,24H,7-8,10-12H2,(H,23,25)
InChIKeyUIRXEIDAHXBNEG-UHFFFAOYSA-N
XLogP3.05
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2,4-difluorophenyl)methylsulfonylamino]-N-[4-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxamide 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 1-[(2,4-difluorophenyl)methylsulfonylamino]-N-[4-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[(2,4-difluorophenyl)methylsulfonylamino]-N-[4-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxamide (CID 100780860) is 1-[(2,4-difluorophenyl)methylsulfonylamino]-N-[4-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methylsulfonylamino]-N-[4-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[(2,4-difluorophenyl)methylsulfonylamino]-N-[4-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxamide is O=C(Nc1ccc(OC2CSC2)cc1)C1(NS(=O)(=O)Cc2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methylsulfonylamino]-N-[4-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxamide?
The InChIKey is UIRXEIDAHXBNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O4S2/c21-14-2-1-13(18(22)9-14)12-30(26,27)24-20(7-8-20)19(25)23-15-3-5-16(6-4-15)28-17-10-29-11-17/h1-6,9,17,24H,7-8,10-12H2,(H,23,25).
What are the key properties of 1-[(2,4-difluorophenyl)methylsulfonylamino]-N-[4-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxamide?
1-[(2,4-difluorophenyl)methylsulfonylamino]-N-[4-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxamide has a molecular weight of 454.52 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methylsulfonylamino]-N-[4-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 100780860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).