[2-(ethylsulfonylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid

C12H15F3N2O4S — CID 68646243

IUPAC[2-(ethylsulfonylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
SMILESCCS(=O)(=O)NCC(NC(=O)O)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O4S/c1-2-22(20,21)16-7-10(17-11(18)19)8-5-3-4-6-9(8)12(13,14)15/h3-6,10,16-17H,2,7H2,1H3,(H,18,19)
InChIKeyCKWUDSBITDOISJ-UHFFFAOYSA-N
MW340.32 g/mol
LogP1.95
Rot. Bonds6

About [2-(ethylsulfonylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid

[2-(ethylsulfonylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid (PubChem CID 68646243) has the molecular formula C12H15F3N2O4S and a molecular weight of 340.32 g/mol. Its IUPAC name is [2-(ethylsulfonylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Name[2-(ethylsulfonylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
PubChem CID68646243
Molecular FormulaC12H15F3N2O4S
Molecular Weight340.32 g/mol
Exact Mass340.07
IUPAC Name[2-(ethylsulfonylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
SMILESCCS(=O)(=O)NCC(NC(=O)O)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O4S/c1-2-22(20,21)16-7-10(17-11(18)19)8-5-3-4-6-9(8)12(13,14)15/h3-6,10,16-17H,2,7H2,1H3,(H,18,19)
InChIKeyCKWUDSBITDOISJ-UHFFFAOYSA-N
XLogP1.95
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(methanesulfonamido)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
CID 68646824
N-[2-amino-2-[2-(trifluoromethyl)phenyl]ethyl]ethanesulfonamide
CID 59536927
N-[2-amino-2-[2-(trifluoromethyl)phenyl]ethyl]ethanesulfonamide;hydrochloride
CID 68646688
(3S)-3-[(2,2,2-trifluoroacetyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 167716256
[benzenesulfonyl-[2-(trifluoromethyl)phenyl]methyl]carbamic acid
CID 68646210
N-[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethyl]ethanesulfonamide
CID 75518583
3-[[methyl(propan-2-yl)carbamoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 167924267
N-[2-methylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethyl]acetamide
CID 154491929
2-[2-(trifluoromethyl)phenyl]butanoic acid
CID 62801818
[1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
CID 69024985
(1S)-N-methyl-1-[2-(trifluoromethyl)phenyl]propan-1-amine
CID 24890731
3-[2-(trifluoromethyl)phenyl]pentanedioic acid
CID 66618920

Frequently Asked Questions

What is the IUPAC name of [2-(ethylsulfonylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid?
The IUPAC name of [2-(ethylsulfonylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid (CID 68646243) is [2-(ethylsulfonylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid.
What is the SMILES notation for [2-(ethylsulfonylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid?
The canonical SMILES for [2-(ethylsulfonylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid is CCS(=O)(=O)NCC(NC(=O)O)c1ccccc1C(F)(F)F.
What is the InChIKey of [2-(ethylsulfonylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid?
The InChIKey is CKWUDSBITDOISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O4S/c1-2-22(20,21)16-7-10(17-11(18)19)8-5-3-4-6-9(8)12(13,14)15/h3-6,10,16-17H,2,7H2,1H3,(H,18,19).
What are the key properties of [2-(ethylsulfonylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid?
[2-(ethylsulfonylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid has a molecular weight of 340.32 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylsulfonylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid is sourced from PubChem (CID 68646243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).