N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-(5-methyl-1H-pyrazol-3-yl)thiophene-2-sulfonamide

C21H25FN4O2S2 — CID 20947506

IUPACN-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-(5-methyl-1H-pyrazol-3-yl)thiophene-2-sulfonamide
SMILESCc1cc(-c2ccc(S(=O)(=O)NCC3CCN(Cc4ccccc4F)CC3)s2)n[nH]1
InChIInChI=1S/C21H25FN4O2S2/c1-15-12-19(25-24-15)20-6-7-21(29-20)30(27,28)23-13-16-8-10-26(11-9-16)14-17-4-2-3-5-18(17)22/h2-7,12,16,23H,8-11,13-14H2,1H3,(H,24,25)
InChIKeyBDYNXDXCQSEDRS-UHFFFAOYSA-N
MW448.59 g/mol
LogP3.78
Rot. Bonds7

About N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-(5-methyl-1H-pyrazol-3-yl)thiophene-2-sulfonamide

N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-(5-methyl-1H-pyrazol-3-yl)thiophene-2-sulfonamide (PubChem CID 20947506) has the molecular formula C21H25FN4O2S2 and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-(5-methyl-1H-pyrazol-3-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-(5-methyl-1H-pyrazol-3-yl)thiophene-2-sulfonamide
PubChem CID20947506
Molecular FormulaC21H25FN4O2S2
Molecular Weight448.59 g/mol
Exact Mass448.14
IUPAC NameN-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-(5-methyl-1H-pyrazol-3-yl)thiophene-2-sulfonamide
SMILESCc1cc(-c2ccc(S(=O)(=O)NCC3CCN(Cc4ccccc4F)CC3)s2)n[nH]1
InChIInChI=1S/C21H25FN4O2S2/c1-15-12-19(25-24-15)20-6-7-21(29-20)30(27,28)23-13-16-8-10-26(11-9-16)14-17-4-2-3-5-18(17)22/h2-7,12,16,23H,8-11,13-14H2,1H3,(H,24,25)
InChIKeyBDYNXDXCQSEDRS-UHFFFAOYSA-N
XLogP3.78
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-(5-methyl-1H-pyrazol-3-yl)thiophene-2-sulfonamide?
The IUPAC name of N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-(5-methyl-1H-pyrazol-3-yl)thiophene-2-sulfonamide (CID 20947506) is N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-(5-methyl-1H-pyrazol-3-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-(5-methyl-1H-pyrazol-3-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-(5-methyl-1H-pyrazol-3-yl)thiophene-2-sulfonamide is Cc1cc(-c2ccc(S(=O)(=O)NCC3CCN(Cc4ccccc4F)CC3)s2)n[nH]1.
What is the InChIKey of N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-(5-methyl-1H-pyrazol-3-yl)thiophene-2-sulfonamide?
The InChIKey is BDYNXDXCQSEDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2S2/c1-15-12-19(25-24-15)20-6-7-21(29-20)30(27,28)23-13-16-8-10-26(11-9-16)14-17-4-2-3-5-18(17)22/h2-7,12,16,23H,8-11,13-14H2,1H3,(H,24,25).
What are the key properties of N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-(5-methyl-1H-pyrazol-3-yl)thiophene-2-sulfonamide?
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-(5-methyl-1H-pyrazol-3-yl)thiophene-2-sulfonamide has a molecular weight of 448.59 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-(5-methyl-1H-pyrazol-3-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 20947506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).