N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-2-methoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide

C22H25FN4O3S2 — CID 69194665

IUPACN-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-2-methoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide
SMILESCOc1cc(F)c(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccccn2)s1
InChIInChI=1S/C22H25FN4O3S2/c1-14-12-27(13-15(2)25-14)19-11-18(20(30-3)10-16(19)23)26-32(28,29)22-8-7-21(31-22)17-6-4-5-9-24-17/h4-11,14-15,25-26H,12-13H2,1-3H3/t14-,15+
InChIKeyLQJHZUUEYBGITC-GASCZTMLSA-N
MW476.60 g/mol
LogP3.95
Rot. Bonds6

About N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-2-methoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide

N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-2-methoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide (PubChem CID 69194665) has the molecular formula C22H25FN4O3S2 and a molecular weight of 476.60 g/mol. Its IUPAC name is N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-2-methoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-2-methoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide
PubChem CID69194665
Molecular FormulaC22H25FN4O3S2
Molecular Weight476.60 g/mol
Exact Mass476.14
IUPAC NameN-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-2-methoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide
SMILESCOc1cc(F)c(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccccn2)s1
InChIInChI=1S/C22H25FN4O3S2/c1-14-12-27(13-15(2)25-14)19-11-18(20(30-3)10-16(19)23)26-32(28,29)22-8-7-21(31-22)17-6-4-5-9-24-17/h4-11,14-15,25-26H,12-13H2,1-3H3/t14-,15+
InChIKeyLQJHZUUEYBGITC-GASCZTMLSA-N
XLogP3.95
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-2-methoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide?
The IUPAC name of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-2-methoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide (CID 69194665) is N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-2-methoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide.
What is the SMILES notation for N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-2-methoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide?
The canonical SMILES for N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-2-methoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide is COc1cc(F)c(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccccn2)s1.
What is the InChIKey of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-2-methoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide?
The InChIKey is LQJHZUUEYBGITC-GASCZTMLSA-N. The full InChI is InChI=1S/C22H25FN4O3S2/c1-14-12-27(13-15(2)25-14)19-11-18(20(30-3)10-16(19)23)26-32(28,29)22-8-7-21(31-22)17-6-4-5-9-24-17/h4-11,14-15,25-26H,12-13H2,1-3H3/t14-,15+.
What are the key properties of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-2-methoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide?
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-2-methoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide has a molecular weight of 476.60 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-2-methoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide is sourced from PubChem (CID 69194665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).