N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-5-pyridin-2-ylthiophene-2-sulfonamide

C21H23FN4O2S2 — CID 11633712

IUPACN-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-5-pyridin-2-ylthiophene-2-sulfonamide
SMILESC[C@@H]1CN(c2ccc(F)c(NS(=O)(=O)c3ccc(-c4ccccn4)s3)c2)C[C@H](C)N1
InChIInChI=1S/C21H23FN4O2S2/c1-14-12-26(13-15(2)24-14)16-6-7-17(22)19(11-16)25-30(27,28)21-9-8-20(29-21)18-5-3-4-10-23-18/h3-11,14-15,24-25H,12-13H2,1-2H3/t14-,15+
InChIKeyPQZLGRWBEPRBOT-GASCZTMLSA-N
MW446.57 g/mol
LogP3.94
Rot. Bonds5

About N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-5-pyridin-2-ylthiophene-2-sulfonamide

N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-5-pyridin-2-ylthiophene-2-sulfonamide (PubChem CID 11633712) has the molecular formula C21H23FN4O2S2 and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-5-pyridin-2-ylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-5-pyridin-2-ylthiophene-2-sulfonamide
PubChem CID11633712
Molecular FormulaC21H23FN4O2S2
Molecular Weight446.57 g/mol
Exact Mass446.12
IUPAC NameN-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-5-pyridin-2-ylthiophene-2-sulfonamide
SMILESC[C@@H]1CN(c2ccc(F)c(NS(=O)(=O)c3ccc(-c4ccccn4)s3)c2)C[C@H](C)N1
InChIInChI=1S/C21H23FN4O2S2/c1-14-12-26(13-15(2)24-14)16-6-7-17(22)19(11-16)25-30(27,28)21-9-8-20(29-21)18-5-3-4-10-23-18/h3-11,14-15,24-25H,12-13H2,1-2H3/t14-,15+
InChIKeyPQZLGRWBEPRBOT-GASCZTMLSA-N
XLogP3.94
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-5-pyridin-2-ylthiophene-2-sulfonamide?
The IUPAC name of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-5-pyridin-2-ylthiophene-2-sulfonamide (CID 11633712) is N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-5-pyridin-2-ylthiophene-2-sulfonamide.
What is the SMILES notation for N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-5-pyridin-2-ylthiophene-2-sulfonamide?
The canonical SMILES for N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-5-pyridin-2-ylthiophene-2-sulfonamide is C[C@@H]1CN(c2ccc(F)c(NS(=O)(=O)c3ccc(-c4ccccn4)s3)c2)C[C@H](C)N1.
What is the InChIKey of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-5-pyridin-2-ylthiophene-2-sulfonamide?
The InChIKey is PQZLGRWBEPRBOT-GASCZTMLSA-N. The full InChI is InChI=1S/C21H23FN4O2S2/c1-14-12-26(13-15(2)24-14)16-6-7-17(22)19(11-16)25-30(27,28)21-9-8-20(29-21)18-5-3-4-10-23-18/h3-11,14-15,24-25H,12-13H2,1-2H3/t14-,15+.
What are the key properties of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-5-pyridin-2-ylthiophene-2-sulfonamide?
N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-5-pyridin-2-ylthiophene-2-sulfonamide has a molecular weight of 446.57 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-5-pyridin-2-ylthiophene-2-sulfonamide is sourced from PubChem (CID 11633712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).