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

C17H18F3N3O3S — CID 71088647

IUPACN-[(2S)-1-hydroxypropan-2-yl]-4-[2-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
SMILESC[C@@H](CO)NS(=O)(=O)c1ccc(-c2ccnc3c2CC(C(F)(F)F)N3)cc1
InChIInChI=1S/C17H18F3N3O3S/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/h2-7,10,15,23-24H,8-9H2,1H3,(H,21,22)/t10-,15?/m0/s1
InChIKeySLDGPJAQGULEEV-MYHCZTBNSA-N
MW401.41 g/mol
LogP2.31
Rot. Bonds5

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

N-[(2S)-1-hydroxypropan-2-yl]-4-[2-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide (PubChem CID 71088647) has the molecular formula C17H18F3N3O3S and a molecular weight of 401.41 g/mol. Its IUPAC name is N-[(2S)-1-hydroxypropan-2-yl]-4-[2-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxypropan-2-yl]-4-[2-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
PubChem CID71088647
Molecular FormulaC17H18F3N3O3S
Molecular Weight401.41 g/mol
Exact Mass401.10
IUPAC NameN-[(2S)-1-hydroxypropan-2-yl]-4-[2-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
SMILESC[C@@H](CO)NS(=O)(=O)c1ccc(-c2ccnc3c2CC(C(F)(F)F)N3)cc1
InChIInChI=1S/C17H18F3N3O3S/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/h2-7,10,15,23-24H,8-9H2,1H3,(H,21,22)/t10-,15?/m0/s1
InChIKeySLDGPJAQGULEEV-MYHCZTBNSA-N
XLogP2.31
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxypropan-2-yl]-4-[2-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
The IUPAC name of N-[(2S)-1-hydroxypropan-2-yl]-4-[2-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide (CID 71088647) is N-[(2S)-1-hydroxypropan-2-yl]-4-[2-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-hydroxypropan-2-yl]-4-[2-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
The canonical SMILES for N-[(2S)-1-hydroxypropan-2-yl]-4-[2-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide is C[C@@H](CO)NS(=O)(=O)c1ccc(-c2ccnc3c2CC(C(F)(F)F)N3)cc1.
What is the InChIKey of N-[(2S)-1-hydroxypropan-2-yl]-4-[2-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
The InChIKey is SLDGPJAQGULEEV-MYHCZTBNSA-N. The full InChI is InChI=1S/C17H18F3N3O3S/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/h2-7,10,15,23-24H,8-9H2,1H3,(H,21,22)/t10-,15?/m0/s1.
What are the key properties of N-[(2S)-1-hydroxypropan-2-yl]-4-[2-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
N-[(2S)-1-hydroxypropan-2-yl]-4-[2-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide has a molecular weight of 401.41 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxypropan-2-yl]-4-[2-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide is sourced from PubChem (CID 71088647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).