N-[(3R)-3-(3-butylsulfonylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide

C15H20F3NO4S — CID 87519043

IUPACN-[(3R)-3-(3-butylsulfonylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide
SMILESCCCCS(=O)(=O)c1cccc([C@H](O)CCNC(=O)C(F)(F)F)c1
InChIInChI=1S/C15H20F3NO4S/c1-2-3-9-24(22,23)12-6-4-5-11(10-12)13(20)7-8-19-14(21)15(16,17)18/h4-6,10,13,20H,2-3,7-9H2,1H3,(H,19,21)/t13-/m1/s1
InChIKeyBFWVHVMYWJRIBU-CYBMUJFWSA-N
MW367.39 g/mol
LogP2.36
Rot. Bonds8

About N-[(3R)-3-(3-butylsulfonylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide

N-[(3R)-3-(3-butylsulfonylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide (PubChem CID 87519043) has the molecular formula C15H20F3NO4S and a molecular weight of 367.39 g/mol. Its IUPAC name is N-[(3R)-3-(3-butylsulfonylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(3R)-3-(3-butylsulfonylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide
PubChem CID87519043
Molecular FormulaC15H20F3NO4S
Molecular Weight367.39 g/mol
Exact Mass367.11
IUPAC NameN-[(3R)-3-(3-butylsulfonylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide
SMILESCCCCS(=O)(=O)c1cccc([C@H](O)CCNC(=O)C(F)(F)F)c1
InChIInChI=1S/C15H20F3NO4S/c1-2-3-9-24(22,23)12-6-4-5-11(10-12)13(20)7-8-19-14(21)15(16,17)18/h4-6,10,13,20H,2-3,7-9H2,1H3,(H,19,21)/t13-/m1/s1
InChIKeyBFWVHVMYWJRIBU-CYBMUJFWSA-N
XLogP2.36
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-(3-butylsulfonylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(3R)-3-(3-butylsulfonylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide (CID 87519043) is N-[(3R)-3-(3-butylsulfonylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(3R)-3-(3-butylsulfonylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(3R)-3-(3-butylsulfonylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide is CCCCS(=O)(=O)c1cccc([C@H](O)CCNC(=O)C(F)(F)F)c1.
What is the InChIKey of N-[(3R)-3-(3-butylsulfonylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide?
The InChIKey is BFWVHVMYWJRIBU-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20F3NO4S/c1-2-3-9-24(22,23)12-6-4-5-11(10-12)13(20)7-8-19-14(21)15(16,17)18/h4-6,10,13,20H,2-3,7-9H2,1H3,(H,19,21)/t13-/m1/s1.
What are the key properties of N-[(3R)-3-(3-butylsulfonylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide?
N-[(3R)-3-(3-butylsulfonylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide has a molecular weight of 367.39 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-(3-butylsulfonylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87519043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).