N-[(1S,2S)-1-(2-fluorophenyl)-1-hydroxybutan-2-yl]-1-methylpyrazole-4-sulfonamide

C14H18FN3O3S — CID 97239574

IUPACN-[(1S,2S)-1-(2-fluorophenyl)-1-hydroxybutan-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCC[C@H](NS(=O)(=O)c1cnn(C)c1)[C@@H](O)c1ccccc1F
InChIInChI=1S/C14H18FN3O3S/c1-3-13(14(19)11-6-4-5-7-12(11)15)17-22(20,21)10-8-16-18(2)9-10/h4-9,13-14,17,19H,3H2,1-2H3/t13-,14-/m0/s1
InChIKeyFUXITPBNJKBIOD-KBPBESRZSA-N
MW327.38 g/mol
LogP1.35
Rot. Bonds6

About N-[(1S,2S)-1-(2-fluorophenyl)-1-hydroxybutan-2-yl]-1-methylpyrazole-4-sulfonamide

N-[(1S,2S)-1-(2-fluorophenyl)-1-hydroxybutan-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 97239574) has the molecular formula C14H18FN3O3S and a molecular weight of 327.38 g/mol. Its IUPAC name is N-[(1S,2S)-1-(2-fluorophenyl)-1-hydroxybutan-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-(2-fluorophenyl)-1-hydroxybutan-2-yl]-1-methylpyrazole-4-sulfonamide
PubChem CID97239574
Molecular FormulaC14H18FN3O3S
Molecular Weight327.38 g/mol
Exact Mass327.11
IUPAC NameN-[(1S,2S)-1-(2-fluorophenyl)-1-hydroxybutan-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCC[C@H](NS(=O)(=O)c1cnn(C)c1)[C@@H](O)c1ccccc1F
InChIInChI=1S/C14H18FN3O3S/c1-3-13(14(19)11-6-4-5-7-12(11)15)17-22(20,21)10-8-16-18(2)9-10/h4-9,13-14,17,19H,3H2,1-2H3/t13-,14-/m0/s1
InChIKeyFUXITPBNJKBIOD-KBPBESRZSA-N
XLogP1.35
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-(2-fluorophenyl)-1-hydroxybutan-2-yl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[(1S,2S)-1-(2-fluorophenyl)-1-hydroxybutan-2-yl]-1-methylpyrazole-4-sulfonamide (CID 97239574) is N-[(1S,2S)-1-(2-fluorophenyl)-1-hydroxybutan-2-yl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(1S,2S)-1-(2-fluorophenyl)-1-hydroxybutan-2-yl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(1S,2S)-1-(2-fluorophenyl)-1-hydroxybutan-2-yl]-1-methylpyrazole-4-sulfonamide is CC[C@H](NS(=O)(=O)c1cnn(C)c1)[C@@H](O)c1ccccc1F.
What is the InChIKey of N-[(1S,2S)-1-(2-fluorophenyl)-1-hydroxybutan-2-yl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is FUXITPBNJKBIOD-KBPBESRZSA-N. The full InChI is InChI=1S/C14H18FN3O3S/c1-3-13(14(19)11-6-4-5-7-12(11)15)17-22(20,21)10-8-16-18(2)9-10/h4-9,13-14,17,19H,3H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of N-[(1S,2S)-1-(2-fluorophenyl)-1-hydroxybutan-2-yl]-1-methylpyrazole-4-sulfonamide?
N-[(1S,2S)-1-(2-fluorophenyl)-1-hydroxybutan-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 327.38 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-(2-fluorophenyl)-1-hydroxybutan-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 97239574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).