N-(3-pyrazol-1-ylpropyl)-4-(1-thiophen-2-ylsulfonylindol-3-yl)butanamide

C22H24N4O3S2 — CID 44760088

IUPACN-(3-pyrazol-1-ylpropyl)-4-(1-thiophen-2-ylsulfonylindol-3-yl)butanamide
SMILESO=C(CCCc1cn(S(=O)(=O)c2cccs2)c2ccccc12)NCCCn1cccn1
InChIInChI=1S/C22H24N4O3S2/c27-21(23-12-5-14-25-15-6-13-24-25)10-3-7-18-17-26(20-9-2-1-8-19(18)20)31(28,29)22-11-4-16-30-22/h1-2,4,6,8-9,11,13,15-17H,3,5,7,10,12,14H2,(H,23,27)
InChIKeySPLCYJVUYIVBPL-UHFFFAOYSA-N
MW456.59 g/mol
LogP3.67
Rot. Bonds10

About N-(3-pyrazol-1-ylpropyl)-4-(1-thiophen-2-ylsulfonylindol-3-yl)butanamide

N-(3-pyrazol-1-ylpropyl)-4-(1-thiophen-2-ylsulfonylindol-3-yl)butanamide (PubChem CID 44760088) has the molecular formula C22H24N4O3S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-(3-pyrazol-1-ylpropyl)-4-(1-thiophen-2-ylsulfonylindol-3-yl)butanamide.

Molecular Properties

Compound NameN-(3-pyrazol-1-ylpropyl)-4-(1-thiophen-2-ylsulfonylindol-3-yl)butanamide
PubChem CID44760088
Molecular FormulaC22H24N4O3S2
Molecular Weight456.59 g/mol
Exact Mass456.13
IUPAC NameN-(3-pyrazol-1-ylpropyl)-4-(1-thiophen-2-ylsulfonylindol-3-yl)butanamide
SMILESO=C(CCCc1cn(S(=O)(=O)c2cccs2)c2ccccc12)NCCCn1cccn1
InChIInChI=1S/C22H24N4O3S2/c27-21(23-12-5-14-25-15-6-13-24-25)10-3-7-18-17-26(20-9-2-1-8-19(18)20)31(28,29)22-11-4-16-30-22/h1-2,4,6,8-9,11,13,15-17H,3,5,7,10,12,14H2,(H,23,27)
InChIKeySPLCYJVUYIVBPL-UHFFFAOYSA-N
XLogP3.67
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3-pyrazol-1-ylpropyl)-4-(1-thiophen-2-ylsulfonylindol-3-yl)butanamide?
The IUPAC name of N-(3-pyrazol-1-ylpropyl)-4-(1-thiophen-2-ylsulfonylindol-3-yl)butanamide (CID 44760088) is N-(3-pyrazol-1-ylpropyl)-4-(1-thiophen-2-ylsulfonylindol-3-yl)butanamide.
What is the SMILES notation for N-(3-pyrazol-1-ylpropyl)-4-(1-thiophen-2-ylsulfonylindol-3-yl)butanamide?
The canonical SMILES for N-(3-pyrazol-1-ylpropyl)-4-(1-thiophen-2-ylsulfonylindol-3-yl)butanamide is O=C(CCCc1cn(S(=O)(=O)c2cccs2)c2ccccc12)NCCCn1cccn1.
What is the InChIKey of N-(3-pyrazol-1-ylpropyl)-4-(1-thiophen-2-ylsulfonylindol-3-yl)butanamide?
The InChIKey is SPLCYJVUYIVBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S2/c27-21(23-12-5-14-25-15-6-13-24-25)10-3-7-18-17-26(20-9-2-1-8-19(18)20)31(28,29)22-11-4-16-30-22/h1-2,4,6,8-9,11,13,15-17H,3,5,7,10,12,14H2,(H,23,27).
What are the key properties of N-(3-pyrazol-1-ylpropyl)-4-(1-thiophen-2-ylsulfonylindol-3-yl)butanamide?
N-(3-pyrazol-1-ylpropyl)-4-(1-thiophen-2-ylsulfonylindol-3-yl)butanamide has a molecular weight of 456.59 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-pyrazol-1-ylpropyl)-4-(1-thiophen-2-ylsulfonylindol-3-yl)butanamide is sourced from PubChem (CID 44760088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).