3-(4-azaspiro[2.4]heptan-4-yl)-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide

C23H30N4O3S — CID 126541149

IUPAC3-(4-azaspiro[2.4]heptan-4-yl)-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide
SMILESNNC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)CCCN2CCCC23CC3)cc1
InChIInChI=1S/C23H30N4O3S/c24-25-22(28)20-10-8-19(9-11-20)18-27(21-6-2-1-3-7-21)31(29,30)17-5-16-26-15-4-12-23(26)13-14-23/h1-3,6-11H,4-5,12-18,24H2,(H,25,28)
InChIKeyPTSWCIWQHKUQSU-UHFFFAOYSA-N
MW442.59 g/mol
LogP2.64
Rot. Bonds9

About 3-(4-azaspiro[2.4]heptan-4-yl)-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide

3-(4-azaspiro[2.4]heptan-4-yl)-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide (PubChem CID 126541149) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is 3-(4-azaspiro[2.4]heptan-4-yl)-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-(4-azaspiro[2.4]heptan-4-yl)-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide
PubChem CID126541149
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name3-(4-azaspiro[2.4]heptan-4-yl)-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide
SMILESNNC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)CCCN2CCCC23CC3)cc1
InChIInChI=1S/C23H30N4O3S/c24-25-22(28)20-10-8-19(9-11-20)18-27(21-6-2-1-3-7-21)31(29,30)17-5-16-26-15-4-12-23(26)13-14-23/h1-3,6-11H,4-5,12-18,24H2,(H,25,28)
InChIKeyPTSWCIWQHKUQSU-UHFFFAOYSA-N
XLogP2.64
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-acetylpiperazin-1-yl)-N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide
CID 160635120
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-2-piperidin-1-ylethanesulfonamide;methyl 4-[[N-(2-piperidin-1-ylethylsulfonyl)anilino]methyl]benzoate
CID 162151350
N-[[4-(2-aminoacetyl)phenyl]methyl]-2-(4-benzylpiperazin-1-yl)-N-phenylethanesulfonamide
CID 159257184
N-[[4-(2-aminoacetyl)phenyl]methyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-N-phenylpropane-1-sulfonamide;methyl 4-[[N-[3-[(3S)-3-fluoropyrrolidin-1-yl]propylsulfonyl]anilino]methyl]benzoate
CID 162027373
[4-(hydrazinecarbonyl)phenyl]methyl-phenylcarbamic acid
CID 134584304
methyl 4-[[N-(2-morpholin-4-ylethylsulfonyl)anilino]methyl]benzoate
CID 126541158
N-[4-(hydrazinecarbonyl)phenyl]-N-[(4-methylphenyl)methyl]methanesulfonamide
CID 91671619
4-[(N-methylsulfonylanilino)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 46767156
4-[(N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100502369
N-[[4-(2-aminoacetyl)phenyl]methyl]-3-(3,3-difluoropyrrolidin-1-yl)-N-phenylpropane-1-sulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-(3,3-difluoropyrrolidin-1-yl)-N-phenylpropane-1-sulfonamide
CID 159962545
N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylpiperazine-1-carboxamide
CID 134584488
4-[[N-(benzenesulfonyl)anilino]methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100502160

Frequently Asked Questions

What is the IUPAC name of 3-(4-azaspiro[2.4]heptan-4-yl)-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide?
The IUPAC name of 3-(4-azaspiro[2.4]heptan-4-yl)-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide (CID 126541149) is 3-(4-azaspiro[2.4]heptan-4-yl)-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide.
What is the SMILES notation for 3-(4-azaspiro[2.4]heptan-4-yl)-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide?
The canonical SMILES for 3-(4-azaspiro[2.4]heptan-4-yl)-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide is NNC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)CCCN2CCCC23CC3)cc1.
What is the InChIKey of 3-(4-azaspiro[2.4]heptan-4-yl)-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide?
The InChIKey is PTSWCIWQHKUQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c24-25-22(28)20-10-8-19(9-11-20)18-27(21-6-2-1-3-7-21)31(29,30)17-5-16-26-15-4-12-23(26)13-14-23/h1-3,6-11H,4-5,12-18,24H2,(H,25,28).
What are the key properties of 3-(4-azaspiro[2.4]heptan-4-yl)-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide?
3-(4-azaspiro[2.4]heptan-4-yl)-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide has a molecular weight of 442.59 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-azaspiro[2.4]heptan-4-yl)-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide is sourced from PubChem (CID 126541149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).