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

C22H26N4O3S2 — CID 11525404

IUPACN-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide
SMILESCOc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccccn2)s1
InChIInChI=1S/C22H26N4O3S2/c1-15-13-26(14-16(2)24-15)17-7-8-20(29-3)19(12-17)25-31(27,28)22-10-9-21(30-22)18-6-4-5-11-23-18/h4-12,15-16,24-25H,13-14H2,1-3H3/t15-,16+
InChIKeyKAPJUSUGIKXBAV-IYBDPMFKSA-N
MW458.61 g/mol
LogP3.81
Rot. Bonds6

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

N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide (PubChem CID 11525404) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide
PubChem CID11525404
Molecular FormulaC22H26N4O3S2
Molecular Weight458.61 g/mol
Exact Mass458.14
IUPAC NameN-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide
SMILESCOc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccccn2)s1
InChIInChI=1S/C22H26N4O3S2/c1-15-13-26(14-16(2)24-15)17-7-8-20(29-3)19(12-17)25-31(27,28)22-10-9-21(30-22)18-6-4-5-11-23-18/h4-12,15-16,24-25H,13-14H2,1-3H3/t15-,16+
InChIKeyKAPJUSUGIKXBAV-IYBDPMFKSA-N
XLogP3.81
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.81
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-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide?
The IUPAC name of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide (CID 11525404) is N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide.
What is the SMILES notation for N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide?
The canonical SMILES for N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide is COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccccn2)s1.
What is the InChIKey of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide?
The InChIKey is KAPJUSUGIKXBAV-IYBDPMFKSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-15-13-26(14-16(2)24-15)17-7-8-20(29-3)19(12-17)25-31(27,28)22-10-9-21(30-22)18-6-4-5-11-23-18/h4-12,15-16,24-25H,13-14H2,1-3H3/t15-,16+.
What are the key properties of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide?
N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide has a molecular weight of 458.61 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide is sourced from PubChem (CID 11525404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).