(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]butanamide

C24H20F4N4O4S — CID 122685781

IUPAC(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]butanamide
SMILESCC[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1cc(-c2ccc(C(F)(F)F)cn2)ccn1
InChIInChI=1S/C24H20F4N4O4S/c1-2-19(32-37(34,35)22-11-15-9-17(25)4-6-21(15)36-22)23(33)31-13-18-10-14(7-8-29-18)20-5-3-16(12-30-20)24(26,27)28/h3-12,19,32H,2,13H2,1H3,(H,31,33)/t19-/m0/s1
InChIKeyWDYGUWQCFABTAZ-IBGZPJMESA-N
MW536.51 g/mol
LogP4.42
Rot. Bonds8

About (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]butanamide

(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]butanamide (PubChem CID 122685781) has the molecular formula C24H20F4N4O4S and a molecular weight of 536.51 g/mol. Its IUPAC name is (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]butanamide
PubChem CID122685781
Molecular FormulaC24H20F4N4O4S
Molecular Weight536.51 g/mol
Exact Mass536.11
IUPAC Name(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]butanamide
SMILESCC[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1cc(-c2ccc(C(F)(F)F)cn2)ccn1
InChIInChI=1S/C24H20F4N4O4S/c1-2-19(32-37(34,35)22-11-15-9-17(25)4-6-21(15)36-22)23(33)31-13-18-10-14(7-8-29-18)20-5-3-16(12-30-20)24(26,27)28/h3-12,19,32H,2,13H2,1H3,(H,31,33)/t19-/m0/s1
InChIKeyWDYGUWQCFABTAZ-IBGZPJMESA-N
XLogP4.42
TPSA114.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.51
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]butanamide?
The IUPAC name of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]butanamide (CID 122685781) is (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]butanamide.
What is the SMILES notation for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]butanamide?
The canonical SMILES for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]butanamide is CC[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1cc(-c2ccc(C(F)(F)F)cn2)ccn1.
What is the InChIKey of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]butanamide?
The InChIKey is WDYGUWQCFABTAZ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H20F4N4O4S/c1-2-19(32-37(34,35)22-11-15-9-17(25)4-6-21(15)36-22)23(33)31-13-18-10-14(7-8-29-18)20-5-3-16(12-30-20)24(26,27)28/h3-12,19,32H,2,13H2,1H3,(H,31,33)/t19-/m0/s1.
What are the key properties of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]butanamide?
(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]butanamide has a molecular weight of 536.51 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]butanamide is sourced from PubChem (CID 122685781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).