N-methyl-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]azepane-1-sulfonamide

C21H32N4O2S — CID 55923231

IUPACN-methyl-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]azepane-1-sulfonamide
SMILESCN(CCCCCc1cc(-c2ccccc2)n[nH]1)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C21H32N4O2S/c1-24(28(26,27)25-16-10-2-3-11-17-25)15-9-5-8-14-20-18-21(23-22-20)19-12-6-4-7-13-19/h4,6-7,12-13,18H,2-3,5,8-11,14-17H2,1H3,(H,22,23)
InChIKeyXUKYZZMYPBEENS-UHFFFAOYSA-N
MW404.58 g/mol
LogP3.84
Rot. Bonds9

About N-methyl-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]azepane-1-sulfonamide

N-methyl-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]azepane-1-sulfonamide (PubChem CID 55923231) has the molecular formula C21H32N4O2S and a molecular weight of 404.58 g/mol. Its IUPAC name is N-methyl-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]azepane-1-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]azepane-1-sulfonamide
PubChem CID55923231
Molecular FormulaC21H32N4O2S
Molecular Weight404.58 g/mol
Exact Mass404.22
IUPAC NameN-methyl-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]azepane-1-sulfonamide
SMILESCN(CCCCCc1cc(-c2ccccc2)n[nH]1)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C21H32N4O2S/c1-24(28(26,27)25-16-10-2-3-11-17-25)15-9-5-8-14-20-18-21(23-22-20)19-12-6-4-7-13-19/h4,6-7,12-13,18H,2-3,5,8-11,14-17H2,1H3,(H,22,23)
InChIKeyXUKYZZMYPBEENS-UHFFFAOYSA-N
XLogP3.84
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]azepane-1-sulfonamide?
The IUPAC name of N-methyl-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]azepane-1-sulfonamide (CID 55923231) is N-methyl-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]azepane-1-sulfonamide.
What is the SMILES notation for N-methyl-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]azepane-1-sulfonamide?
The canonical SMILES for N-methyl-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]azepane-1-sulfonamide is CN(CCCCCc1cc(-c2ccccc2)n[nH]1)S(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-methyl-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]azepane-1-sulfonamide?
The InChIKey is XUKYZZMYPBEENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2S/c1-24(28(26,27)25-16-10-2-3-11-17-25)15-9-5-8-14-20-18-21(23-22-20)19-12-6-4-7-13-19/h4,6-7,12-13,18H,2-3,5,8-11,14-17H2,1H3,(H,22,23).
What are the key properties of N-methyl-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]azepane-1-sulfonamide?
N-methyl-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]azepane-1-sulfonamide has a molecular weight of 404.58 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]azepane-1-sulfonamide is sourced from PubChem (CID 55923231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).