(2S)-N-[1-(4-sulfamoylphenyl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide

C18H20F3N3O5S2 — CID 55936658

IUPAC(2S)-N-[1-(4-sulfamoylphenyl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESCC(NC(=O)[C@H](C)NS(=O)(=O)c1ccccc1C(F)(F)F)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H20F3N3O5S2/c1-11(13-7-9-14(10-8-13)30(22,26)27)23-17(25)12(2)24-31(28,29)16-6-4-3-5-15(16)18(19,20)21/h3-12,24H,1-2H3,(H,23,25)(H2,22,26,27)/t11?,12-/m0/s1
InChIKeyDCRCJRQITGIUQK-KIYNQFGBSA-N
MW479.50 g/mol
LogP1.90
Rot. Bonds7

About (2S)-N-[1-(4-sulfamoylphenyl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide

(2S)-N-[1-(4-sulfamoylphenyl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide (PubChem CID 55936658) has the molecular formula C18H20F3N3O5S2 and a molecular weight of 479.50 g/mol. Its IUPAC name is (2S)-N-[1-(4-sulfamoylphenyl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-[1-(4-sulfamoylphenyl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
PubChem CID55936658
Molecular FormulaC18H20F3N3O5S2
Molecular Weight479.50 g/mol
Exact Mass479.08
IUPAC Name(2S)-N-[1-(4-sulfamoylphenyl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESCC(NC(=O)[C@H](C)NS(=O)(=O)c1ccccc1C(F)(F)F)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H20F3N3O5S2/c1-11(13-7-9-14(10-8-13)30(22,26)27)23-17(25)12(2)24-31(28,29)16-6-4-3-5-15(16)18(19,20)21/h3-12,24H,1-2H3,(H,23,25)(H2,22,26,27)/t11?,12-/m0/s1
InChIKeyDCRCJRQITGIUQK-KIYNQFGBSA-N
XLogP1.90
TPSA135.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[1-[4-(propanoylamino)phenyl]ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 55938707
(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 6922915
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(1-phenylethyl)propanamide
CID 24539850
(2S,3R)-3-hydroxy-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 28828701
2-bromo-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 107903643
2,2,2-trifluoroethyl N-[(1S)-1-(4-sulfamoylphenyl)ethyl]carbamate
CID 94033199
(2S)-3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 28828998
N-[(2S)-1-[2-(4,6-dimethylpyrimidin-2-yl)hydrazinyl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 30132868
N-[(2S)-1-[2-(4-fluorobenzoyl)hydrazinyl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 55935778
N-naphthalen-2-yl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 166190909
N-[(4-methylphenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 17482632
(2S)-2-[(4-chlorophenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 30403950

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(4-sulfamoylphenyl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The IUPAC name of (2S)-N-[1-(4-sulfamoylphenyl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide (CID 55936658) is (2S)-N-[1-(4-sulfamoylphenyl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide.
What is the SMILES notation for (2S)-N-[1-(4-sulfamoylphenyl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The canonical SMILES for (2S)-N-[1-(4-sulfamoylphenyl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide is CC(NC(=O)[C@H](C)NS(=O)(=O)c1ccccc1C(F)(F)F)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (2S)-N-[1-(4-sulfamoylphenyl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The InChIKey is DCRCJRQITGIUQK-KIYNQFGBSA-N. The full InChI is InChI=1S/C18H20F3N3O5S2/c1-11(13-7-9-14(10-8-13)30(22,26)27)23-17(25)12(2)24-31(28,29)16-6-4-3-5-15(16)18(19,20)21/h3-12,24H,1-2H3,(H,23,25)(H2,22,26,27)/t11?,12-/m0/s1.
What are the key properties of (2S)-N-[1-(4-sulfamoylphenyl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
(2S)-N-[1-(4-sulfamoylphenyl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide has a molecular weight of 479.50 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-(4-sulfamoylphenyl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide is sourced from PubChem (CID 55936658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).