N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide

C22H26N4O3S2 — CID 20939815

IUPACN-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
SMILESCc1ccc(CN2CCC(CNS(=O)(=O)c3ccc(-c4ccc(=O)[nH]n4)s3)CC2)cc1
InChIInChI=1S/C22H26N4O3S2/c1-16-2-4-18(5-3-16)15-26-12-10-17(11-13-26)14-23-31(28,29)22-9-7-20(30-22)19-6-8-21(27)25-24-19/h2-9,17,23H,10-15H2,1H3,(H,25,27)
InChIKeyBMHRDDDKCLVIDG-UHFFFAOYSA-N
MW458.61 g/mol
LogP3.00
Rot. Bonds7

About N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide

N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide (PubChem CID 20939815) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
PubChem CID20939815
Molecular FormulaC22H26N4O3S2
Molecular Weight458.61 g/mol
Exact Mass458.14
IUPAC NameN-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
SMILESCc1ccc(CN2CCC(CNS(=O)(=O)c3ccc(-c4ccc(=O)[nH]n4)s3)CC2)cc1
InChIInChI=1S/C22H26N4O3S2/c1-16-2-4-18(5-3-16)15-26-12-10-17(11-13-26)14-23-31(28,29)22-9-7-20(30-22)19-6-8-21(27)25-24-19/h2-9,17,23H,10-15H2,1H3,(H,25,27)
InChIKeyBMHRDDDKCLVIDG-UHFFFAOYSA-N
XLogP3.00
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide?
The IUPAC name of N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide (CID 20939815) is N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide is Cc1ccc(CN2CCC(CNS(=O)(=O)c3ccc(-c4ccc(=O)[nH]n4)s3)CC2)cc1.
What is the InChIKey of N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide?
The InChIKey is BMHRDDDKCLVIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-16-2-4-18(5-3-16)15-26-12-10-17(11-13-26)14-23-31(28,29)22-9-7-20(30-22)19-6-8-21(27)25-24-19/h2-9,17,23H,10-15H2,1H3,(H,25,27).
What are the key properties of N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide?
N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide has a molecular weight of 458.61 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 20939815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).