1-ethyl-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrole-3-sulfonamide

C9H13F3N2O3S — CID 174886382

IUPAC1-ethyl-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrole-3-sulfonamide
SMILESCCn1ccc(S(=O)(=O)N[C@@H](CO)C(F)(F)F)c1
InChIInChI=1S/C9H13F3N2O3S/c1-2-14-4-3-7(5-14)18(16,17)13-8(6-15)9(10,11)12/h3-5,8,13,15H,2,6H2,1H3/t8-/m0/s1
InChIKeyOPBZYDJDDKDSOX-QMMMGPOBSA-N
MW286.28 g/mol
LogP0.71
Rot. Bonds5

About 1-ethyl-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrole-3-sulfonamide

1-ethyl-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrole-3-sulfonamide (PubChem CID 174886382) has the molecular formula C9H13F3N2O3S and a molecular weight of 286.28 g/mol. Its IUPAC name is 1-ethyl-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrole-3-sulfonamide.

Molecular Properties

Compound Name1-ethyl-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrole-3-sulfonamide
PubChem CID174886382
Molecular FormulaC9H13F3N2O3S
Molecular Weight286.28 g/mol
Exact Mass286.06
IUPAC Name1-ethyl-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrole-3-sulfonamide
SMILESCCn1ccc(S(=O)(=O)N[C@@H](CO)C(F)(F)F)c1
InChIInChI=1S/C9H13F3N2O3S/c1-2-14-4-3-7(5-14)18(16,17)13-8(6-15)9(10,11)12/h3-5,8,13,15H,2,6H2,1H3/t8-/m0/s1
InChIKeyOPBZYDJDDKDSOX-QMMMGPOBSA-N
XLogP0.71
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-pyrrole-3-sulfonamide
CID 159847586
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 24786515
ethyl 3-fluoro-1-methyl-4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)sulfamoyl]pyrrole-2-carboxylate
CID 175092780
4-chloro-N-(1-hydroxy-3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 21078717
N-(2-hydroxy-1-phenylethyl)-1-methylpyrrole-3-sulfonamide
CID 63182937
4-(triazol-2-yl)-N-[(2R)-1,1,1-trifluorobutan-2-yl]benzenesulfonamide
CID 166300334
4-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
CID 24765550
N-[5-(4-cyanophenyl)-2-methylphenyl]-1-ethylpyrrole-3-sulfonamide
CID 67284172
4-bromo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-3-(trifluoromethoxy)benzenesulfonamide
CID 121302009
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-methylbenzenesulfonamide
CID 103833861
(2R)-4-hydroxy-2-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid
CID 107824095
3,4-difluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 75431301

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrole-3-sulfonamide?
The IUPAC name of 1-ethyl-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrole-3-sulfonamide (CID 174886382) is 1-ethyl-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrole-3-sulfonamide.
What is the SMILES notation for 1-ethyl-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrole-3-sulfonamide?
The canonical SMILES for 1-ethyl-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrole-3-sulfonamide is CCn1ccc(S(=O)(=O)N[C@@H](CO)C(F)(F)F)c1.
What is the InChIKey of 1-ethyl-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrole-3-sulfonamide?
The InChIKey is OPBZYDJDDKDSOX-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13F3N2O3S/c1-2-14-4-3-7(5-14)18(16,17)13-8(6-15)9(10,11)12/h3-5,8,13,15H,2,6H2,1H3/t8-/m0/s1.
What are the key properties of 1-ethyl-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrole-3-sulfonamide?
1-ethyl-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrole-3-sulfonamide has a molecular weight of 286.28 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrole-3-sulfonamide is sourced from PubChem (CID 174886382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).