trans-(1S,2S)-4-(ethylsulfonylamino)-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-N-(4-methylphenyl)cyclopentane-1,2-dicarboxamide

C27H29FN4O5S — CID 71025416

IUPACtrans-(1S,2S)-4-(ethylsulfonylamino)-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-N-(4-methylphenyl)cyclopentane-1,2-dicarboxamide
SMILESCCS(=O)(=O)NC1C[C@H](C(=O)Nc2ccc(C)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIInChI=1S/C27H29FN4O5S/c1-3-38(36,37)31-19-14-21(26(34)29-18-9-7-17(2)8-10-18)22(15-19)27(35)30-24-12-11-20(16-23(24)28)32-13-5-4-6-25(32)33/h4-13,16,19,21-22,31H,3,14-15H2,1-2H3,(H,29,34)(H,30,35)/t19?,21-,22-/m0/s1
InChIKeyMSTKODVARJUCPN-GFUWAVFVSA-N
MW540.62 g/mol
LogP3.20
Rot. Bonds8

About trans-(1S,2S)-4-(ethylsulfonylamino)-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-N-(4-methylphenyl)cyclopentane-1,2-dicarboxamide

trans-(1S,2S)-4-(ethylsulfonylamino)-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-N-(4-methylphenyl)cyclopentane-1,2-dicarboxamide (PubChem CID 71025416) has the molecular formula C27H29FN4O5S and a molecular weight of 540.62 g/mol. Its IUPAC name is trans-(1S,2S)-4-(ethylsulfonylamino)-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-N-(4-methylphenyl)cyclopentane-1,2-dicarboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-4-(ethylsulfonylamino)-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-N-(4-methylphenyl)cyclopentane-1,2-dicarboxamide
PubChem CID71025416
Molecular FormulaC27H29FN4O5S
Molecular Weight540.62 g/mol
Exact Mass540.18
IUPAC Nametrans-(1S,2S)-4-(ethylsulfonylamino)-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-N-(4-methylphenyl)cyclopentane-1,2-dicarboxamide
SMILESCCS(=O)(=O)NC1C[C@H](C(=O)Nc2ccc(C)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIInChI=1S/C27H29FN4O5S/c1-3-38(36,37)31-19-14-21(26(34)29-18-9-7-17(2)8-10-18)22(15-19)27(35)30-24-12-11-20(16-23(24)28)32-13-5-4-6-25(32)33/h4-13,16,19,21-22,31H,3,14-15H2,1-2H3,(H,29,34)(H,30,35)/t19?,21-,22-/m0/s1
InChIKeyMSTKODVARJUCPN-GFUWAVFVSA-N
XLogP3.20
TPSA126.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-4-(ethylsulfonylamino)-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-N-(4-methylphenyl)cyclopentane-1,2-dicarboxamide?
The IUPAC name of trans-(1S,2S)-4-(ethylsulfonylamino)-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-N-(4-methylphenyl)cyclopentane-1,2-dicarboxamide (CID 71025416) is trans-(1S,2S)-4-(ethylsulfonylamino)-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-N-(4-methylphenyl)cyclopentane-1,2-dicarboxamide.
What is the SMILES notation for trans-(1S,2S)-4-(ethylsulfonylamino)-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-N-(4-methylphenyl)cyclopentane-1,2-dicarboxamide?
The canonical SMILES for trans-(1S,2S)-4-(ethylsulfonylamino)-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-N-(4-methylphenyl)cyclopentane-1,2-dicarboxamide is CCS(=O)(=O)NC1C[C@H](C(=O)Nc2ccc(C)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1.
What is the InChIKey of trans-(1S,2S)-4-(ethylsulfonylamino)-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-N-(4-methylphenyl)cyclopentane-1,2-dicarboxamide?
The InChIKey is MSTKODVARJUCPN-GFUWAVFVSA-N. The full InChI is InChI=1S/C27H29FN4O5S/c1-3-38(36,37)31-19-14-21(26(34)29-18-9-7-17(2)8-10-18)22(15-19)27(35)30-24-12-11-20(16-23(24)28)32-13-5-4-6-25(32)33/h4-13,16,19,21-22,31H,3,14-15H2,1-2H3,(H,29,34)(H,30,35)/t19?,21-,22-/m0/s1.
What are the key properties of trans-(1S,2S)-4-(ethylsulfonylamino)-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-N-(4-methylphenyl)cyclopentane-1,2-dicarboxamide?
trans-(1S,2S)-4-(ethylsulfonylamino)-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-N-(4-methylphenyl)cyclopentane-1,2-dicarboxamide has a molecular weight of 540.62 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-4-(ethylsulfonylamino)-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-N-(4-methylphenyl)cyclopentane-1,2-dicarboxamide is sourced from PubChem (CID 71025416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).