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[(2S)-4-[1-(difluoromethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

C20H25F2N5O9S — CID 154488888

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(2S)-4-[1-(difluoromethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESCC(C)(O)C(=O)NC[C@H]1CN(S(=O)(=O)c2cn(C(F)F)nc2OCCO)c2cc(NC(=O)O)ccc2O1
InChIInChI=1S/C20H25F2N5O9S/c1-20(2,32)17(29)23-8-12-9-27(13-7-11(24-19(30)31)3-4-14(13)36-12)37(33,34)15-10-26(18(21)22)25-16(15)35-6-5-28/h3-4,7,10,12,18,24,28,32H,5-6,8-9H2,1-2H3,(H,23,29)(H,30,31)/t12-/m0/s1
InChIKeyRYUDRQIDQAPKEQ-LBPRGKRZSA-N
MW549.51 g/mol
LogP0.58
Rot. Bonds10

About [(2S)-4-[1-(difluoromethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

[(2S)-4-[1-(difluoromethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 154488888) has the molecular formula C20H25F2N5O9S and a molecular weight of 549.51 g/mol. Its IUPAC name is [(2S)-4-[1-(difluoromethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-4-[1-(difluoromethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
PubChem CID154488888
Molecular FormulaC20H25F2N5O9S
Molecular Weight549.51 g/mol
Exact Mass549.13
IUPAC Name[(2S)-4-[1-(difluoromethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESCC(C)(O)C(=O)NC[C@H]1CN(S(=O)(=O)c2cn(C(F)F)nc2OCCO)c2cc(NC(=O)O)ccc2O1
InChIInChI=1S/C20H25F2N5O9S/c1-20(2,32)17(29)23-8-12-9-27(13-7-11(24-19(30)31)3-4-14(13)36-12)37(33,34)15-10-26(18(21)22)25-16(15)35-6-5-28/h3-4,7,10,12,18,24,28,32H,5-6,8-9H2,1-2H3,(H,23,29)(H,30,31)/t12-/m0/s1
InChIKeyRYUDRQIDQAPKEQ-LBPRGKRZSA-N
XLogP0.58
TPSA192.55 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.51
LogP ≤ 50.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze [(2S)-4-[1-(difluoromethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[1-(difluoromethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The IUPAC name of [(2S)-4-[1-(difluoromethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 154488888) is [(2S)-4-[1-(difluoromethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.
What is the SMILES notation for [(2S)-4-[1-(difluoromethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The canonical SMILES for [(2S)-4-[1-(difluoromethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is CC(C)(O)C(=O)NC[C@H]1CN(S(=O)(=O)c2cn(C(F)F)nc2OCCO)c2cc(NC(=O)O)ccc2O1.
What is the InChIKey of [(2S)-4-[1-(difluoromethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The InChIKey is RYUDRQIDQAPKEQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H25F2N5O9S/c1-20(2,32)17(29)23-8-12-9-27(13-7-11(24-19(30)31)3-4-14(13)36-12)37(33,34)15-10-26(18(21)22)25-16(15)35-6-5-28/h3-4,7,10,12,18,24,28,32H,5-6,8-9H2,1-2H3,(H,23,29)(H,30,31)/t12-/m0/s1.
What are the key properties of [(2S)-4-[1-(difluoromethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
[(2S)-4-[1-(difluoromethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 549.51 g/mol, XLogP of 0.58, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[1-(difluoromethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 154488888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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