N-[(2S)-1-hydroxypropan-2-yl]-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide

C17H16F3N3O3S — CID 59744412

IUPACN-[(2S)-1-hydroxypropan-2-yl]-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
SMILESC[C@@H](CO)NS(=O)(=O)c1ccc(-c2ccnc3[nH]c(C(F)(F)F)cc23)cc1
InChIInChI=1S/C17H16F3N3O3S/c1-10(9-24)23-27(25,26)12-4-2-11(3-5-12)13-6-7-21-16-14(13)8-15(22-16)17(18,19)20/h2-8,10,23-24H,9H2,1H3,(H,21,22)/t10-/m0/s1
InChIKeyNZANNALXDKRTAW-JTQLQIEISA-N
MW399.39 g/mol
LogP2.91
Rot. Bonds5

About N-[(2S)-1-hydroxypropan-2-yl]-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide

N-[(2S)-1-hydroxypropan-2-yl]-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide (PubChem CID 59744412) has the molecular formula C17H16F3N3O3S and a molecular weight of 399.39 g/mol. Its IUPAC name is N-[(2S)-1-hydroxypropan-2-yl]-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxypropan-2-yl]-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
PubChem CID59744412
Molecular FormulaC17H16F3N3O3S
Molecular Weight399.39 g/mol
Exact Mass399.09
IUPAC NameN-[(2S)-1-hydroxypropan-2-yl]-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
SMILESC[C@@H](CO)NS(=O)(=O)c1ccc(-c2ccnc3[nH]c(C(F)(F)F)cc23)cc1
InChIInChI=1S/C17H16F3N3O3S/c1-10(9-24)23-27(25,26)12-4-2-11(3-5-12)13-6-7-21-16-14(13)8-15(22-16)17(18,19)20/h2-8,10,23-24H,9H2,1H3,(H,21,22)/t10-/m0/s1
InChIKeyNZANNALXDKRTAW-JTQLQIEISA-N
XLogP2.91
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxypropan-2-yl]-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
The IUPAC name of N-[(2S)-1-hydroxypropan-2-yl]-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide (CID 59744412) is N-[(2S)-1-hydroxypropan-2-yl]-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-hydroxypropan-2-yl]-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
The canonical SMILES for N-[(2S)-1-hydroxypropan-2-yl]-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide is C[C@@H](CO)NS(=O)(=O)c1ccc(-c2ccnc3[nH]c(C(F)(F)F)cc23)cc1.
What is the InChIKey of N-[(2S)-1-hydroxypropan-2-yl]-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
The InChIKey is NZANNALXDKRTAW-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16F3N3O3S/c1-10(9-24)23-27(25,26)12-4-2-11(3-5-12)13-6-7-21-16-14(13)8-15(22-16)17(18,19)20/h2-8,10,23-24H,9H2,1H3,(H,21,22)/t10-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxypropan-2-yl]-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
N-[(2S)-1-hydroxypropan-2-yl]-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide has a molecular weight of 399.39 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxypropan-2-yl]-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide is sourced from PubChem (CID 59744412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).