N-[(1R,2S)-1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-1-methylpyrazole-4-sulfonamide

C13H15F2N3O3S — CID 97069017

IUPACN-[(1R,2S)-1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1cnn(C)c1)[C@H](O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2N3O3S/c1-8(13(19)9-3-4-11(14)12(15)5-9)17-22(20,21)10-6-16-18(2)7-10/h3-8,13,17,19H,1-2H3/t8-,13-/m0/s1
InChIKeyDCOVUAWCMFTZPG-SDBXPKJASA-N
MW331.34 g/mol
LogP1.10
Rot. Bonds5

About N-[(1R,2S)-1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-1-methylpyrazole-4-sulfonamide

N-[(1R,2S)-1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 97069017) has the molecular formula C13H15F2N3O3S and a molecular weight of 331.34 g/mol. Its IUPAC name is N-[(1R,2S)-1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-1-methylpyrazole-4-sulfonamide
PubChem CID97069017
Molecular FormulaC13H15F2N3O3S
Molecular Weight331.34 g/mol
Exact Mass331.08
IUPAC NameN-[(1R,2S)-1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1cnn(C)c1)[C@H](O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2N3O3S/c1-8(13(19)9-3-4-11(14)12(15)5-9)17-22(20,21)10-6-16-18(2)7-10/h3-8,13,17,19H,1-2H3/t8-,13-/m0/s1
InChIKeyDCOVUAWCMFTZPG-SDBXPKJASA-N
XLogP1.10
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[(1R,2S)-1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-1-methylpyrazole-4-sulfonamide (CID 97069017) is N-[(1R,2S)-1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(1R,2S)-1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(1R,2S)-1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-1-methylpyrazole-4-sulfonamide is C[C@H](NS(=O)(=O)c1cnn(C)c1)[C@H](O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(1R,2S)-1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is DCOVUAWCMFTZPG-SDBXPKJASA-N. The full InChI is InChI=1S/C13H15F2N3O3S/c1-8(13(19)9-3-4-11(14)12(15)5-9)17-22(20,21)10-6-16-18(2)7-10/h3-8,13,17,19H,1-2H3/t8-,13-/m0/s1.
What are the key properties of N-[(1R,2S)-1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-1-methylpyrazole-4-sulfonamide?
N-[(1R,2S)-1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 331.34 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 97069017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).