N-[1-[3-(difluoromethylsulfonylamino)phenyl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide

C23H21F3N4O4S — CID 163271277

IUPACN-[1-[3-(difluoromethylsulfonylamino)phenyl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide
SMILESCCOc1cncc(-c2ccc(C(=O)NC3(c4cccc(NS(=O)(=O)C(F)F)c4)CC3)c(F)c2)n1
InChIInChI=1S/C23H21F3N4O4S/c1-2-34-20-13-27-12-19(28-20)14-6-7-17(18(24)10-14)21(31)29-23(8-9-23)15-4-3-5-16(11-15)30-35(32,33)22(25)26/h3-7,10-13,22,30H,2,8-9H2,1H3,(H,29,31)
InChIKeyRSTBCBXWRACCIE-UHFFFAOYSA-N
MW506.51 g/mol
LogP4.06
Rot. Bonds9

About N-[1-[3-(difluoromethylsulfonylamino)phenyl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide

N-[1-[3-(difluoromethylsulfonylamino)phenyl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide (PubChem CID 163271277) has the molecular formula C23H21F3N4O4S and a molecular weight of 506.51 g/mol. Its IUPAC name is N-[1-[3-(difluoromethylsulfonylamino)phenyl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[3-(difluoromethylsulfonylamino)phenyl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide
PubChem CID163271277
Molecular FormulaC23H21F3N4O4S
Molecular Weight506.51 g/mol
Exact Mass506.12
IUPAC NameN-[1-[3-(difluoromethylsulfonylamino)phenyl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide
SMILESCCOc1cncc(-c2ccc(C(=O)NC3(c4cccc(NS(=O)(=O)C(F)F)c4)CC3)c(F)c2)n1
InChIInChI=1S/C23H21F3N4O4S/c1-2-34-20-13-27-12-19(28-20)14-6-7-17(18(24)10-14)21(31)29-23(8-9-23)15-4-3-5-16(11-15)30-35(32,33)22(25)26/h3-7,10-13,22,30H,2,8-9H2,1H3,(H,29,31)
InChIKeyRSTBCBXWRACCIE-UHFFFAOYSA-N
XLogP4.06
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(difluoromethylsulfonylamino)phenyl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide?
The IUPAC name of N-[1-[3-(difluoromethylsulfonylamino)phenyl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide (CID 163271277) is N-[1-[3-(difluoromethylsulfonylamino)phenyl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide.
What is the SMILES notation for N-[1-[3-(difluoromethylsulfonylamino)phenyl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide?
The canonical SMILES for N-[1-[3-(difluoromethylsulfonylamino)phenyl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide is CCOc1cncc(-c2ccc(C(=O)NC3(c4cccc(NS(=O)(=O)C(F)F)c4)CC3)c(F)c2)n1.
What is the InChIKey of N-[1-[3-(difluoromethylsulfonylamino)phenyl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide?
The InChIKey is RSTBCBXWRACCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O4S/c1-2-34-20-13-27-12-19(28-20)14-6-7-17(18(24)10-14)21(31)29-23(8-9-23)15-4-3-5-16(11-15)30-35(32,33)22(25)26/h3-7,10-13,22,30H,2,8-9H2,1H3,(H,29,31).
What are the key properties of N-[1-[3-(difluoromethylsulfonylamino)phenyl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide?
N-[1-[3-(difluoromethylsulfonylamino)phenyl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide has a molecular weight of 506.51 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(difluoromethylsulfonylamino)phenyl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide is sourced from PubChem (CID 163271277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).