N-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide

C26H25F4N3O6S — CID 138596603

IUPACN-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide
SMILESCOc1cc(S(=O)(=O)N2C[C@H](CNC(=O)C(C)(C)O)Oc3ccc(-c4cccc(C(F)(F)F)n4)cc32)ccc1F
InChIInChI=1S/C26H25F4N3O6S/c1-25(2,35)24(34)31-13-16-14-33(40(36,37)17-8-9-18(27)22(12-17)38-3)20-11-15(7-10-21(20)39-16)19-5-4-6-23(32-19)26(28,29)30/h4-12,16,35H,13-14H2,1-3H3,(H,31,34)/t16-/m0/s1
InChIKeyJYKXMSWUISBTMH-INIZCTEOSA-N
MW583.56 g/mol
LogP3.76
Rot. Bonds7

About N-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide

N-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide (PubChem CID 138596603) has the molecular formula C26H25F4N3O6S and a molecular weight of 583.56 g/mol. Its IUPAC name is N-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide
PubChem CID138596603
Molecular FormulaC26H25F4N3O6S
Molecular Weight583.56 g/mol
Exact Mass583.14
IUPAC NameN-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide
SMILESCOc1cc(S(=O)(=O)N2C[C@H](CNC(=O)C(C)(C)O)Oc3ccc(-c4cccc(C(F)(F)F)n4)cc32)ccc1F
InChIInChI=1S/C26H25F4N3O6S/c1-25(2,35)24(34)31-13-16-14-33(40(36,37)17-8-9-18(27)22(12-17)38-3)20-11-15(7-10-21(20)39-16)19-5-4-6-23(32-19)26(28,29)30/h4-12,16,35H,13-14H2,1-3H3,(H,31,34)/t16-/m0/s1
InChIKeyJYKXMSWUISBTMH-INIZCTEOSA-N
XLogP3.76
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.56
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide?
The IUPAC name of N-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide (CID 138596603) is N-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for N-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for N-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide is COc1cc(S(=O)(=O)N2C[C@H](CNC(=O)C(C)(C)O)Oc3ccc(-c4cccc(C(F)(F)F)n4)cc32)ccc1F.
What is the InChIKey of N-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide?
The InChIKey is JYKXMSWUISBTMH-INIZCTEOSA-N. The full InChI is InChI=1S/C26H25F4N3O6S/c1-25(2,35)24(34)31-13-16-14-33(40(36,37)17-8-9-18(27)22(12-17)38-3)20-11-15(7-10-21(20)39-16)19-5-4-6-23(32-19)26(28,29)30/h4-12,16,35H,13-14H2,1-3H3,(H,31,34)/t16-/m0/s1.
What are the key properties of N-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide?
N-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide has a molecular weight of 583.56 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 138596603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).