N-[[4-[2-[7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethylamino]cyclohexyl]methyl]propane-2-sulfonamide

C21H32F3N3O3S — CID 46209598

IUPACN-[[4-[2-[7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethylamino]cyclohexyl]methyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCC1CCC(NCCN2CCOc3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C21H32F3N3O3S/c1-15(2)31(28,29)26-14-16-3-6-18(7-4-16)25-9-10-27-11-12-30-20-13-17(21(22,23)24)5-8-19(20)27/h5,8,13,15-16,18,25-26H,3-4,6-7,9-12,14H2,1-2H3
InChIKeyXZIHNWSYTJUDAI-UHFFFAOYSA-N
MW463.57 g/mol
LogP3.38
Rot. Bonds8

About N-[[4-[2-[7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethylamino]cyclohexyl]methyl]propane-2-sulfonamide

N-[[4-[2-[7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethylamino]cyclohexyl]methyl]propane-2-sulfonamide (PubChem CID 46209598) has the molecular formula C21H32F3N3O3S and a molecular weight of 463.57 g/mol. Its IUPAC name is N-[[4-[2-[7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethylamino]cyclohexyl]methyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[[4-[2-[7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethylamino]cyclohexyl]methyl]propane-2-sulfonamide
PubChem CID46209598
Molecular FormulaC21H32F3N3O3S
Molecular Weight463.57 g/mol
Exact Mass463.21
IUPAC NameN-[[4-[2-[7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethylamino]cyclohexyl]methyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCC1CCC(NCCN2CCOc3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C21H32F3N3O3S/c1-15(2)31(28,29)26-14-16-3-6-18(7-4-16)25-9-10-27-11-12-30-20-13-17(21(22,23)24)5-8-19(20)27/h5,8,13,15-16,18,25-26H,3-4,6-7,9-12,14H2,1-2H3
InChIKeyXZIHNWSYTJUDAI-UHFFFAOYSA-N
XLogP3.38
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethylamino]cyclohexyl]methyl]propane-2-sulfonamide?
The IUPAC name of N-[[4-[2-[7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethylamino]cyclohexyl]methyl]propane-2-sulfonamide (CID 46209598) is N-[[4-[2-[7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethylamino]cyclohexyl]methyl]propane-2-sulfonamide.
What is the SMILES notation for N-[[4-[2-[7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethylamino]cyclohexyl]methyl]propane-2-sulfonamide?
The canonical SMILES for N-[[4-[2-[7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethylamino]cyclohexyl]methyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NCC1CCC(NCCN2CCOc3cc(C(F)(F)F)ccc32)CC1.
What is the InChIKey of N-[[4-[2-[7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethylamino]cyclohexyl]methyl]propane-2-sulfonamide?
The InChIKey is XZIHNWSYTJUDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N3O3S/c1-15(2)31(28,29)26-14-16-3-6-18(7-4-16)25-9-10-27-11-12-30-20-13-17(21(22,23)24)5-8-19(20)27/h5,8,13,15-16,18,25-26H,3-4,6-7,9-12,14H2,1-2H3.
What are the key properties of N-[[4-[2-[7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethylamino]cyclohexyl]methyl]propane-2-sulfonamide?
N-[[4-[2-[7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethylamino]cyclohexyl]methyl]propane-2-sulfonamide has a molecular weight of 463.57 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethylamino]cyclohexyl]methyl]propane-2-sulfonamide is sourced from PubChem (CID 46209598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).