N-[(2S)-1-[4-(2,2-dimethylpropylsulfonyl)anilino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-4-fluorobenzamide

C26H28FN3O4S — CID 157168063

IUPACN-[(2S)-1-[4-(2,2-dimethylpropylsulfonyl)anilino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-4-fluorobenzamide
SMILESCC(C)(C)CS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccn2)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H28FN3O4S/c1-26(2,3)17-35(33,34)22-13-11-20(12-14-22)29-25(32)23(16-21-6-4-5-15-28-21)30-24(31)18-7-9-19(27)10-8-18/h4-15,23H,16-17H2,1-3H3,(H,29,32)(H,30,31)/t23-/m0/s1
InChIKeyANDLKWKEJCQMHB-QHCPKHFHSA-N
MW497.59 g/mol
LogP4.02
Rot. Bonds8

About N-[(2S)-1-[4-(2,2-dimethylpropylsulfonyl)anilino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-4-fluorobenzamide

N-[(2S)-1-[4-(2,2-dimethylpropylsulfonyl)anilino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-4-fluorobenzamide (PubChem CID 157168063) has the molecular formula C26H28FN3O4S and a molecular weight of 497.59 g/mol. Its IUPAC name is N-[(2S)-1-[4-(2,2-dimethylpropylsulfonyl)anilino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(2,2-dimethylpropylsulfonyl)anilino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-4-fluorobenzamide
PubChem CID157168063
Molecular FormulaC26H28FN3O4S
Molecular Weight497.59 g/mol
Exact Mass497.18
IUPAC NameN-[(2S)-1-[4-(2,2-dimethylpropylsulfonyl)anilino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-4-fluorobenzamide
SMILESCC(C)(C)CS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccn2)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H28FN3O4S/c1-26(2,3)17-35(33,34)22-13-11-20(12-14-22)29-25(32)23(16-21-6-4-5-15-28-21)30-24(31)18-7-9-19(27)10-8-18/h4-15,23H,16-17H2,1-3H3,(H,29,32)(H,30,31)/t23-/m0/s1
InChIKeyANDLKWKEJCQMHB-QHCPKHFHSA-N
XLogP4.02
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(2,2-dimethylpropylsulfonyl)anilino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[(2S)-1-[4-(2,2-dimethylpropylsulfonyl)anilino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-4-fluorobenzamide (CID 157168063) is N-[(2S)-1-[4-(2,2-dimethylpropylsulfonyl)anilino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[4-(2,2-dimethylpropylsulfonyl)anilino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-[4-(2,2-dimethylpropylsulfonyl)anilino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-4-fluorobenzamide is CC(C)(C)CS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccn2)NC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[(2S)-1-[4-(2,2-dimethylpropylsulfonyl)anilino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-4-fluorobenzamide?
The InChIKey is ANDLKWKEJCQMHB-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28FN3O4S/c1-26(2,3)17-35(33,34)22-13-11-20(12-14-22)29-25(32)23(16-21-6-4-5-15-28-21)30-24(31)18-7-9-19(27)10-8-18/h4-15,23H,16-17H2,1-3H3,(H,29,32)(H,30,31)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(2,2-dimethylpropylsulfonyl)anilino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-4-fluorobenzamide?
N-[(2S)-1-[4-(2,2-dimethylpropylsulfonyl)anilino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-4-fluorobenzamide has a molecular weight of 497.59 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(2,2-dimethylpropylsulfonyl)anilino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 157168063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).