N-[1-[3-(difluoromethylsulfonylamino)phenyl]cyclopropyl]-5-(6-ethoxypyrazin-2-yl)thiophene-2-carboxamide

C21H20F2N4O4S2 — CID 163271116

IUPACN-[1-[3-(difluoromethylsulfonylamino)phenyl]cyclopropyl]-5-(6-ethoxypyrazin-2-yl)thiophene-2-carboxamide
SMILESCCOc1cncc(-c2ccc(C(=O)NC3(c4cccc(NS(=O)(=O)C(F)F)c4)CC3)s2)n1
InChIInChI=1S/C21H20F2N4O4S2/c1-2-31-18-12-24-11-15(25-18)16-6-7-17(32-16)19(28)26-21(8-9-21)13-4-3-5-14(10-13)27-33(29,30)20(22)23/h3-7,10-12,20,27H,2,8-9H2,1H3,(H,26,28)
InChIKeyJIOCUDXXYRWBLS-UHFFFAOYSA-N
MW494.55 g/mol
LogP3.99
Rot. Bonds9

About N-[1-[3-(difluoromethylsulfonylamino)phenyl]cyclopropyl]-5-(6-ethoxypyrazin-2-yl)thiophene-2-carboxamide

N-[1-[3-(difluoromethylsulfonylamino)phenyl]cyclopropyl]-5-(6-ethoxypyrazin-2-yl)thiophene-2-carboxamide (PubChem CID 163271116) has the molecular formula C21H20F2N4O4S2 and a molecular weight of 494.55 g/mol. Its IUPAC name is N-[1-[3-(difluoromethylsulfonylamino)phenyl]cyclopropyl]-5-(6-ethoxypyrazin-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(difluoromethylsulfonylamino)phenyl]cyclopropyl]-5-(6-ethoxypyrazin-2-yl)thiophene-2-carboxamide
PubChem CID163271116
Molecular FormulaC21H20F2N4O4S2
Molecular Weight494.55 g/mol
Exact Mass494.09
IUPAC NameN-[1-[3-(difluoromethylsulfonylamino)phenyl]cyclopropyl]-5-(6-ethoxypyrazin-2-yl)thiophene-2-carboxamide
SMILESCCOc1cncc(-c2ccc(C(=O)NC3(c4cccc(NS(=O)(=O)C(F)F)c4)CC3)s2)n1
InChIInChI=1S/C21H20F2N4O4S2/c1-2-31-18-12-24-11-15(25-18)16-6-7-17(32-16)19(28)26-21(8-9-21)13-4-3-5-14(10-13)27-33(29,30)20(22)23/h3-7,10-12,20,27H,2,8-9H2,1H3,(H,26,28)
InChIKeyJIOCUDXXYRWBLS-UHFFFAOYSA-N
XLogP3.99
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(difluoromethylsulfonylamino)phenyl]cyclopropyl]-5-(6-ethoxypyrazin-2-yl)thiophene-2-carboxamide?
The IUPAC name of N-[1-[3-(difluoromethylsulfonylamino)phenyl]cyclopropyl]-5-(6-ethoxypyrazin-2-yl)thiophene-2-carboxamide (CID 163271116) is N-[1-[3-(difluoromethylsulfonylamino)phenyl]cyclopropyl]-5-(6-ethoxypyrazin-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[3-(difluoromethylsulfonylamino)phenyl]cyclopropyl]-5-(6-ethoxypyrazin-2-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-[3-(difluoromethylsulfonylamino)phenyl]cyclopropyl]-5-(6-ethoxypyrazin-2-yl)thiophene-2-carboxamide is CCOc1cncc(-c2ccc(C(=O)NC3(c4cccc(NS(=O)(=O)C(F)F)c4)CC3)s2)n1.
What is the InChIKey of N-[1-[3-(difluoromethylsulfonylamino)phenyl]cyclopropyl]-5-(6-ethoxypyrazin-2-yl)thiophene-2-carboxamide?
The InChIKey is JIOCUDXXYRWBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O4S2/c1-2-31-18-12-24-11-15(25-18)16-6-7-17(32-16)19(28)26-21(8-9-21)13-4-3-5-14(10-13)27-33(29,30)20(22)23/h3-7,10-12,20,27H,2,8-9H2,1H3,(H,26,28).
What are the key properties of N-[1-[3-(difluoromethylsulfonylamino)phenyl]cyclopropyl]-5-(6-ethoxypyrazin-2-yl)thiophene-2-carboxamide?
N-[1-[3-(difluoromethylsulfonylamino)phenyl]cyclopropyl]-5-(6-ethoxypyrazin-2-yl)thiophene-2-carboxamide has a molecular weight of 494.55 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(difluoromethylsulfonylamino)phenyl]cyclopropyl]-5-(6-ethoxypyrazin-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 163271116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).