[(2S,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(ethylsulfonylamino)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

C22H28F5N5O7S2 — CID 122615943

IUPAC[(2S,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(ethylsulfonylamino)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
SMILESCCS(=O)(=O)NC[C@@H]1Oc2ccc(N(C(=O)O)C(C)(C)C(F)(F)F)cc2N(S(=O)(=O)c2cn(C(F)F)nc2C)[C@@H]1C
InChIInChI=1S/C22H28F5N5O7S2/c1-6-40(35,36)28-10-17-13(3)32(41(37,38)18-11-30(19(23)24)29-12(18)2)15-9-14(7-8-16(15)39-17)31(20(33)34)21(4,5)22(25,26)27/h7-9,11,13,17,19,28H,6,10H2,1-5H3,(H,33,34)/t13-,17+/m1/s1
InChIKeyZNZJETFYTXQZJB-DYVFJYSZSA-N
MW633.62 g/mol
LogP3.70
Rot. Bonds9

About [(2S,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(ethylsulfonylamino)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

[(2S,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(ethylsulfonylamino)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (PubChem CID 122615943) has the molecular formula C22H28F5N5O7S2 and a molecular weight of 633.62 g/mol. Its IUPAC name is [(2S,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(ethylsulfonylamino)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

Molecular Properties

Compound Name[(2S,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(ethylsulfonylamino)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
PubChem CID122615943
Molecular FormulaC22H28F5N5O7S2
Molecular Weight633.62 g/mol
Exact Mass633.14
IUPAC Name[(2S,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(ethylsulfonylamino)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
SMILESCCS(=O)(=O)NC[C@@H]1Oc2ccc(N(C(=O)O)C(C)(C)C(F)(F)F)cc2N(S(=O)(=O)c2cn(C(F)F)nc2C)[C@@H]1C
InChIInChI=1S/C22H28F5N5O7S2/c1-6-40(35,36)28-10-17-13(3)32(41(37,38)18-11-30(19(23)24)29-12(18)2)15-9-14(7-8-16(15)39-17)31(20(33)34)21(4,5)22(25,26)27/h7-9,11,13,17,19,28H,6,10H2,1-5H3,(H,33,34)/t13-,17+/m1/s1
InChIKeyZNZJETFYTXQZJB-DYVFJYSZSA-N
XLogP3.70
TPSA151.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.62
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(ethylsulfonylamino)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?
The IUPAC name of [(2S,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(ethylsulfonylamino)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (CID 122615943) is [(2S,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(ethylsulfonylamino)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.
What is the SMILES notation for [(2S,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(ethylsulfonylamino)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?
The canonical SMILES for [(2S,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(ethylsulfonylamino)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is CCS(=O)(=O)NC[C@@H]1Oc2ccc(N(C(=O)O)C(C)(C)C(F)(F)F)cc2N(S(=O)(=O)c2cn(C(F)F)nc2C)[C@@H]1C.
What is the InChIKey of [(2S,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(ethylsulfonylamino)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?
The InChIKey is ZNZJETFYTXQZJB-DYVFJYSZSA-N. The full InChI is InChI=1S/C22H28F5N5O7S2/c1-6-40(35,36)28-10-17-13(3)32(41(37,38)18-11-30(19(23)24)29-12(18)2)15-9-14(7-8-16(15)39-17)31(20(33)34)21(4,5)22(25,26)27/h7-9,11,13,17,19,28H,6,10H2,1-5H3,(H,33,34)/t13-,17+/m1/s1.
What are the key properties of [(2S,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(ethylsulfonylamino)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?
[(2S,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(ethylsulfonylamino)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid has a molecular weight of 633.62 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(ethylsulfonylamino)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is sourced from PubChem (CID 122615943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).