N-benzyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]naphthalene-2-carboxamide

C26H21F3N2O3S — CID 127041439

IUPACN-benzyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]naphthalene-2-carboxamide
SMILESO=C(c1ccc2ccccc2c1)N(CCS(=O)(=O)c1ccc(C(F)(F)F)cn1)Cc1ccccc1
InChIInChI=1S/C26H21F3N2O3S/c27-26(28,29)23-12-13-24(30-17-23)35(33,34)15-14-31(18-19-6-2-1-3-7-19)25(32)22-11-10-20-8-4-5-9-21(20)16-22/h1-13,16-17H,14-15,18H2
InChIKeyMPHCSQXUNWJUHS-UHFFFAOYSA-N
MW498.53 g/mol
LogP5.37
Rot. Bonds7

About N-benzyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]naphthalene-2-carboxamide

N-benzyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]naphthalene-2-carboxamide (PubChem CID 127041439) has the molecular formula C26H21F3N2O3S and a molecular weight of 498.53 g/mol. Its IUPAC name is N-benzyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]naphthalene-2-carboxamide
PubChem CID127041439
Molecular FormulaC26H21F3N2O3S
Molecular Weight498.53 g/mol
Exact Mass498.12
IUPAC NameN-benzyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]naphthalene-2-carboxamide
SMILESO=C(c1ccc2ccccc2c1)N(CCS(=O)(=O)c1ccc(C(F)(F)F)cn1)Cc1ccccc1
InChIInChI=1S/C26H21F3N2O3S/c27-26(28,29)23-12-13-24(30-17-23)35(33,34)15-14-31(18-19-6-2-1-3-7-19)25(32)22-11-10-20-8-4-5-9-21(20)16-22/h1-13,16-17H,14-15,18H2
InChIKeyMPHCSQXUNWJUHS-UHFFFAOYSA-N
XLogP5.37
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]naphthalene-2-carboxamide?
The IUPAC name of N-benzyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]naphthalene-2-carboxamide (CID 127041439) is N-benzyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-benzyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]naphthalene-2-carboxamide?
The canonical SMILES for N-benzyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]naphthalene-2-carboxamide is O=C(c1ccc2ccccc2c1)N(CCS(=O)(=O)c1ccc(C(F)(F)F)cn1)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]naphthalene-2-carboxamide?
The InChIKey is MPHCSQXUNWJUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O3S/c27-26(28,29)23-12-13-24(30-17-23)35(33,34)15-14-31(18-19-6-2-1-3-7-19)25(32)22-11-10-20-8-4-5-9-21(20)16-22/h1-13,16-17H,14-15,18H2.
What are the key properties of N-benzyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]naphthalene-2-carboxamide?
N-benzyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]naphthalene-2-carboxamide has a molecular weight of 498.53 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]naphthalene-2-carboxamide is sourced from PubChem (CID 127041439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).