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

C22H28F5N5O7S2 — CID 118181068

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(ethylsulfonylamino)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCCS(=O)(=O)NC[C@@H]1Oc2ccc(NC(=O)OC(C)(C)C(F)(F)F)cc2N(S(=O)(=O)c2cn(C(F)F)nc2C)[C@@H]1C
InChIInChI=1S/C22H28F5N5O7S2/c1-6-40(34,35)28-10-17-13(3)32(41(36,37)18-11-31(19(23)24)30-12(18)2)15-9-14(7-8-16(15)38-17)29-20(33)39-21(4,5)22(25,26)27/h7-9,11,13,17,19,28H,6,10H2,1-5H3,(H,29,33)/t13-,17+/m1/s1
InChIKeyAMTNVSQAJGSOCQ-DYVFJYSZSA-N
MW633.62 g/mol
LogP3.76
Rot. Bonds9

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

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(ethylsulfonylamino)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118181068) has the molecular formula C22H28F5N5O7S2 and a molecular weight of 633.62 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(ethylsulfonylamino)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(ethylsulfonylamino)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID118181068
Molecular FormulaC22H28F5N5O7S2
Molecular Weight633.62 g/mol
Exact Mass633.14
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(ethylsulfonylamino)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCCS(=O)(=O)NC[C@@H]1Oc2ccc(NC(=O)OC(C)(C)C(F)(F)F)cc2N(S(=O)(=O)c2cn(C(F)F)nc2C)[C@@H]1C
InChIInChI=1S/C22H28F5N5O7S2/c1-6-40(34,35)28-10-17-13(3)32(41(36,37)18-11-31(19(23)24)30-12(18)2)15-9-14(7-8-16(15)38-17)29-20(33)39-21(4,5)22(25,26)27/h7-9,11,13,17,19,28H,6,10H2,1-5H3,(H,29,33)/t13-,17+/m1/s1
InChIKeyAMTNVSQAJGSOCQ-DYVFJYSZSA-N
XLogP3.76
TPSA148.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.62
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(ethylsulfonylamino)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(ethylsulfonylamino)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118181068) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(ethylsulfonylamino)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(ethylsulfonylamino)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(ethylsulfonylamino)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CCS(=O)(=O)NC[C@@H]1Oc2ccc(NC(=O)OC(C)(C)C(F)(F)F)cc2N(S(=O)(=O)c2cn(C(F)F)nc2C)[C@@H]1C.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(ethylsulfonylamino)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is AMTNVSQAJGSOCQ-DYVFJYSZSA-N. The full InChI is InChI=1S/C22H28F5N5O7S2/c1-6-40(34,35)28-10-17-13(3)32(41(36,37)18-11-31(19(23)24)30-12(18)2)15-9-14(7-8-16(15)38-17)29-20(33)39-21(4,5)22(25,26)27/h7-9,11,13,17,19,28H,6,10H2,1-5H3,(H,29,33)/t13-,17+/m1/s1.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(ethylsulfonylamino)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(ethylsulfonylamino)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 633.62 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(ethylsulfonylamino)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118181068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).