[3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenyl]sulfonylphenyl]methylcarbamic acid

C24H21F3N2O5S — CID 146198661

IUPAC[3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenyl]sulfonylphenyl]methylcarbamic acid
SMILESO=C(O)NCc1cccc(S(=O)(=O)c2ccc(CC(=O)NCc3ccc(C(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C24H21F3N2O5S/c25-24(26,27)19-8-4-17(5-9-19)14-28-22(30)13-16-6-10-20(11-7-16)35(33,34)21-3-1-2-18(12-21)15-29-23(31)32/h1-12,29H,13-15H2,(H,28,30)(H,31,32)
InChIKeySQSQJOZNKREFRF-UHFFFAOYSA-N
MW506.50 g/mol
LogP4.16
Rot. Bonds8

About [3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenyl]sulfonylphenyl]methylcarbamic acid

[3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenyl]sulfonylphenyl]methylcarbamic acid (PubChem CID 146198661) has the molecular formula C24H21F3N2O5S and a molecular weight of 506.50 g/mol. Its IUPAC name is [3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenyl]sulfonylphenyl]methylcarbamic acid.

Molecular Properties

Compound Name[3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenyl]sulfonylphenyl]methylcarbamic acid
PubChem CID146198661
Molecular FormulaC24H21F3N2O5S
Molecular Weight506.50 g/mol
Exact Mass506.11
IUPAC Name[3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenyl]sulfonylphenyl]methylcarbamic acid
SMILESO=C(O)NCc1cccc(S(=O)(=O)c2ccc(CC(=O)NCc3ccc(C(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C24H21F3N2O5S/c25-24(26,27)19-8-4-17(5-9-19)14-28-22(30)13-16-6-10-20(11-7-16)35(33,34)21-3-1-2-18(12-21)15-29-23(31)32/h1-12,29H,13-15H2,(H,28,30)(H,31,32)
InChIKeySQSQJOZNKREFRF-UHFFFAOYSA-N
XLogP4.16
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylsulfonylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 5223974
2-(4-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052812
N-benzyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetamide
CID 2548502
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide
CID 90100356
2-(2-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 25402863
N-[2-(benzylsulfamoyl)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 55726450
2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfonylacetic acid
CID 3767269
N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 34360937
N-benzyl-2-(4-methylsulfonylphenyl)acetamide
CID 110771278
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
N-[(3-methylphenyl)methyl]-2-[4-(trifluoromethyl)anilino]acetamide
CID 108996969

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenyl]sulfonylphenyl]methylcarbamic acid?
The IUPAC name of [3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenyl]sulfonylphenyl]methylcarbamic acid (CID 146198661) is [3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenyl]sulfonylphenyl]methylcarbamic acid.
What is the SMILES notation for [3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenyl]sulfonylphenyl]methylcarbamic acid?
The canonical SMILES for [3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenyl]sulfonylphenyl]methylcarbamic acid is O=C(O)NCc1cccc(S(=O)(=O)c2ccc(CC(=O)NCc3ccc(C(F)(F)F)cc3)cc2)c1.
What is the InChIKey of [3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenyl]sulfonylphenyl]methylcarbamic acid?
The InChIKey is SQSQJOZNKREFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O5S/c25-24(26,27)19-8-4-17(5-9-19)14-28-22(30)13-16-6-10-20(11-7-16)35(33,34)21-3-1-2-18(12-21)15-29-23(31)32/h1-12,29H,13-15H2,(H,28,30)(H,31,32).
What are the key properties of [3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenyl]sulfonylphenyl]methylcarbamic acid?
[3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenyl]sulfonylphenyl]methylcarbamic acid has a molecular weight of 506.50 g/mol, XLogP of 4.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenyl]sulfonylphenyl]methylcarbamic acid is sourced from PubChem (CID 146198661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).