N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide

C21H24FN3O3S — CID 27370917

IUPACN-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C[C@@H](O)Cn2nc(C)cc2C)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H24FN3O3S/c1-15-4-10-21(11-5-15)29(27,28)25(19-8-6-18(22)7-9-19)14-20(26)13-24-17(3)12-16(2)23-24/h4-12,20,26H,13-14H2,1-3H3/t20-/m0/s1
InChIKeyWGMNJZQBWIVIFU-FQEVSTJZSA-N
MW417.51 g/mol
LogP3.20
Rot. Bonds7

About N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide

N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide (PubChem CID 27370917) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
PubChem CID27370917
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC NameN-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C[C@@H](O)Cn2nc(C)cc2C)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H24FN3O3S/c1-15-4-10-21(11-5-15)29(27,28)25(19-8-6-18(22)7-9-19)14-20(26)13-24-17(3)12-16(2)23-24/h4-12,20,26H,13-14H2,1-3H3/t20-/m0/s1
InChIKeyWGMNJZQBWIVIFU-FQEVSTJZSA-N
XLogP3.20
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide (CID 27370917) is N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C[C@@H](O)Cn2nc(C)cc2C)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide?
The InChIKey is WGMNJZQBWIVIFU-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c1-15-4-10-21(11-5-15)29(27,28)25(19-8-6-18(22)7-9-19)14-20(26)13-24-17(3)12-16(2)23-24/h4-12,20,26H,13-14H2,1-3H3/t20-/m0/s1.
What are the key properties of N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide?
N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide has a molecular weight of 417.51 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 27370917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).