(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[3-(2-hydroxyethoxy)-1-[1-[2-(methylsulfamoyl)cyclopropyl]ethyl]pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C24H32F3N5O9S2 — CID 162595713

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[3-(2-hydroxyethoxy)-1-[1-[2-(methylsulfamoyl)cyclopropyl]ethyl]pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCNS(=O)(=O)C1CC1C(C)n1cc(S(=O)(=O)N2CCOc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(OCCO)n1
InChIInChI=1S/C24H32F3N5O9S2/c1-14(16-12-19(16)42(35,36)28-4)31-13-20(21(30-31)40-10-8-33)43(37,38)32-7-9-39-18-6-5-15(11-17(18)32)29-22(34)41-23(2,3)24(25,26)27/h5-6,11,13-14,16,19,28,33H,7-10,12H2,1-4H3,(H,29,34)
InChIKeyVMJCODJKGNTZMR-UHFFFAOYSA-N
MW655.67 g/mol
LogP2.23
Rot. Bonds11

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[3-(2-hydroxyethoxy)-1-[1-[2-(methylsulfamoyl)cyclopropyl]ethyl]pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[3-(2-hydroxyethoxy)-1-[1-[2-(methylsulfamoyl)cyclopropyl]ethyl]pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 162595713) has the molecular formula C24H32F3N5O9S2 and a molecular weight of 655.67 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[3-(2-hydroxyethoxy)-1-[1-[2-(methylsulfamoyl)cyclopropyl]ethyl]pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[3-(2-hydroxyethoxy)-1-[1-[2-(methylsulfamoyl)cyclopropyl]ethyl]pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID162595713
Molecular FormulaC24H32F3N5O9S2
Molecular Weight655.67 g/mol
Exact Mass655.16
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[3-(2-hydroxyethoxy)-1-[1-[2-(methylsulfamoyl)cyclopropyl]ethyl]pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCNS(=O)(=O)C1CC1C(C)n1cc(S(=O)(=O)N2CCOc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(OCCO)n1
InChIInChI=1S/C24H32F3N5O9S2/c1-14(16-12-19(16)42(35,36)28-4)31-13-20(21(30-31)40-10-8-33)43(37,38)32-7-9-39-18-6-5-15(11-17(18)32)29-22(34)41-23(2,3)24(25,26)27/h5-6,11,13-14,16,19,28,33H,7-10,12H2,1-4H3,(H,29,34)
InChIKeyVMJCODJKGNTZMR-UHFFFAOYSA-N
XLogP2.23
TPSA178.39 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.67
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[3-(2-hydroxyethoxy)-1-[1-[2-(methylsulfamoyl)cyclopropyl]ethyl]pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[3-(2-hydroxyethoxy)-1-[1-[2-(methylsulfamoyl)cyclopropyl]ethyl]pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 162595713) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[3-(2-hydroxyethoxy)-1-[1-[2-(methylsulfamoyl)cyclopropyl]ethyl]pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[3-(2-hydroxyethoxy)-1-[1-[2-(methylsulfamoyl)cyclopropyl]ethyl]pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[3-(2-hydroxyethoxy)-1-[1-[2-(methylsulfamoyl)cyclopropyl]ethyl]pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CNS(=O)(=O)C1CC1C(C)n1cc(S(=O)(=O)N2CCOc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(OCCO)n1.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[3-(2-hydroxyethoxy)-1-[1-[2-(methylsulfamoyl)cyclopropyl]ethyl]pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is VMJCODJKGNTZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N5O9S2/c1-14(16-12-19(16)42(35,36)28-4)31-13-20(21(30-31)40-10-8-33)43(37,38)32-7-9-39-18-6-5-15(11-17(18)32)29-22(34)41-23(2,3)24(25,26)27/h5-6,11,13-14,16,19,28,33H,7-10,12H2,1-4H3,(H,29,34).
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[3-(2-hydroxyethoxy)-1-[1-[2-(methylsulfamoyl)cyclopropyl]ethyl]pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[3-(2-hydroxyethoxy)-1-[1-[2-(methylsulfamoyl)cyclopropyl]ethyl]pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 655.67 g/mol, XLogP of 2.23, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[3-(2-hydroxyethoxy)-1-[1-[2-(methylsulfamoyl)cyclopropyl]ethyl]pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 162595713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).