1,1,1-trifluoro-N-[2-[(2-oxo-6,6-dipropyl-1,3-oxazepan-3-yl)methyl]phenyl]methanesulfonamide

C19H27F3N2O4S — CID 50943935

IUPAC1,1,1-trifluoro-N-[2-[(2-oxo-6,6-dipropyl-1,3-oxazepan-3-yl)methyl]phenyl]methanesulfonamide
SMILESCCCC1(CCC)CCN(Cc2ccccc2NS(=O)(=O)C(F)(F)F)C(=O)OC1
InChIInChI=1S/C19H27F3N2O4S/c1-3-9-18(10-4-2)11-12-24(17(25)28-14-18)13-15-7-5-6-8-16(15)23-29(26,27)19(20,21)22/h5-8,23H,3-4,9-14H2,1-2H3
InChIKeyDHIHOOOPMASCRH-UHFFFAOYSA-N
MW436.50 g/mol
LogP4.88
Rot. Bonds8

About 1,1,1-trifluoro-N-[2-[(2-oxo-6,6-dipropyl-1,3-oxazepan-3-yl)methyl]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[2-[(2-oxo-6,6-dipropyl-1,3-oxazepan-3-yl)methyl]phenyl]methanesulfonamide (PubChem CID 50943935) has the molecular formula C19H27F3N2O4S and a molecular weight of 436.50 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-[(2-oxo-6,6-dipropyl-1,3-oxazepan-3-yl)methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-[(2-oxo-6,6-dipropyl-1,3-oxazepan-3-yl)methyl]phenyl]methanesulfonamide
PubChem CID50943935
Molecular FormulaC19H27F3N2O4S
Molecular Weight436.50 g/mol
Exact Mass436.16
IUPAC Name1,1,1-trifluoro-N-[2-[(2-oxo-6,6-dipropyl-1,3-oxazepan-3-yl)methyl]phenyl]methanesulfonamide
SMILESCCCC1(CCC)CCN(Cc2ccccc2NS(=O)(=O)C(F)(F)F)C(=O)OC1
InChIInChI=1S/C19H27F3N2O4S/c1-3-9-18(10-4-2)11-12-24(17(25)28-14-18)13-15-7-5-6-8-16(15)23-29(26,27)19(20,21)22/h5-8,23H,3-4,9-14H2,1-2H3
InChIKeyDHIHOOOPMASCRH-UHFFFAOYSA-N
XLogP4.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[2-[(2-oxo-6,6-dipropyl-1,3-oxazepan-3-yl)methyl]phenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[2-[(2-oxo-6,6-dipropyl-1,3-oxazepan-3-yl)methyl]phenyl]methanesulfonamide (CID 50943935) is 1,1,1-trifluoro-N-[2-[(2-oxo-6,6-dipropyl-1,3-oxazepan-3-yl)methyl]phenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[2-[(2-oxo-6,6-dipropyl-1,3-oxazepan-3-yl)methyl]phenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[2-[(2-oxo-6,6-dipropyl-1,3-oxazepan-3-yl)methyl]phenyl]methanesulfonamide is CCCC1(CCC)CCN(Cc2ccccc2NS(=O)(=O)C(F)(F)F)C(=O)OC1.
What is the InChIKey of 1,1,1-trifluoro-N-[2-[(2-oxo-6,6-dipropyl-1,3-oxazepan-3-yl)methyl]phenyl]methanesulfonamide?
The InChIKey is DHIHOOOPMASCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O4S/c1-3-9-18(10-4-2)11-12-24(17(25)28-14-18)13-15-7-5-6-8-16(15)23-29(26,27)19(20,21)22/h5-8,23H,3-4,9-14H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-N-[2-[(2-oxo-6,6-dipropyl-1,3-oxazepan-3-yl)methyl]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[2-[(2-oxo-6,6-dipropyl-1,3-oxazepan-3-yl)methyl]phenyl]methanesulfonamide has a molecular weight of 436.50 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[2-[(2-oxo-6,6-dipropyl-1,3-oxazepan-3-yl)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 50943935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).