N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

C21H33N5O3S — CID 74777205

IUPACN-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESO=C(NCCCS(=O)(=O)N1CCN(c2ccccc2)CC1)C1NNC2CCCCC21
InChIInChI=1S/C21H33N5O3S/c27-21(20-18-9-4-5-10-19(18)23-24-20)22-11-6-16-30(28,29)26-14-12-25(13-15-26)17-7-2-1-3-8-17/h1-3,7-8,18-20,23-24H,4-6,9-16H2,(H,22,27)
InChIKeyHPBMIRPIVBZTLZ-UHFFFAOYSA-N
MW435.59 g/mol
LogP0.68
Rot. Bonds7

About N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 74777205) has the molecular formula C21H33N5O3S and a molecular weight of 435.59 g/mol. Its IUPAC name is N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID74777205
Molecular FormulaC21H33N5O3S
Molecular Weight435.59 g/mol
Exact Mass435.23
IUPAC NameN-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESO=C(NCCCS(=O)(=O)N1CCN(c2ccccc2)CC1)C1NNC2CCCCC21
InChIInChI=1S/C21H33N5O3S/c27-21(20-18-9-4-5-10-19(18)23-24-20)22-11-6-16-30(28,29)26-14-12-25(13-15-26)17-7-2-1-3-8-17/h1-3,7-8,18-20,23-24H,4-6,9-16H2,(H,22,27)
InChIKeyHPBMIRPIVBZTLZ-UHFFFAOYSA-N
XLogP0.68
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexyl-N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]propanamide
CID 42175197
N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]propanamide
CID 42175183
4-fluoro-N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]benzamide
CID 42175227
2-(4-fluorophenyl)-N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]acetamide
CID 42175274
2-oxo-N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]-1H-pyridine-3-carboxamide
CID 42175326
2-naphthalen-1-yl-N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]acetamide
CID 42175277
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylpropyl]-3,3-diphenylpropanamide
CID 42175427
N-[2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylethyl]cyclopentanecarboxamide
CID 41349872
2-(2-fluorophenoxy)-N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]acetamide
CID 42175267
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylpropyl]-4-phenylbutanamide
CID 42175426
3-(dimethylamino)-N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]benzamide
CID 42175324
3-methoxy-N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]benzamide
CID 42175212

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The IUPAC name of N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 74777205) is N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The canonical SMILES for N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is O=C(NCCCS(=O)(=O)N1CCN(c2ccccc2)CC1)C1NNC2CCCCC21.
What is the InChIKey of N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is HPBMIRPIVBZTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3S/c27-21(20-18-9-4-5-10-19(18)23-24-20)22-11-6-16-30(28,29)26-14-12-25(13-15-26)17-7-2-1-3-8-17/h1-3,7-8,18-20,23-24H,4-6,9-16H2,(H,22,27).
What are the key properties of N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide has a molecular weight of 435.59 g/mol, XLogP of 0.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 74777205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).