N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide

C27H32N6O3S — CID 5035048

IUPACN-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
SMILESCc1nn(-c2ccccc2)c(N2CCCC2)c1C=NNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C27H32N6O3S/c1-21-25(27(31-15-8-9-16-31)33(30-21)23-12-4-2-5-13-23)20-28-29-26(34)22-11-10-14-24(19-22)37(35,36)32-17-6-3-7-18-32/h2,4-5,10-14,19-20H,3,6-9,15-18H2,1H3,(H,29,34)
InChIKeyFNYUWQUODQYKFA-UHFFFAOYSA-N
MW520.66 g/mol
LogP3.72
Rot. Bonds7

About N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide

N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 5035048) has the molecular formula C27H32N6O3S and a molecular weight of 520.66 g/mol. Its IUPAC name is N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
PubChem CID5035048
Molecular FormulaC27H32N6O3S
Molecular Weight520.66 g/mol
Exact Mass520.23
IUPAC NameN-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
SMILESCc1nn(-c2ccccc2)c(N2CCCC2)c1C=NNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C27H32N6O3S/c1-21-25(27(31-15-8-9-16-31)33(30-21)23-12-4-2-5-13-23)20-28-29-26(34)22-11-10-14-24(19-22)37(35,36)32-17-6-3-7-18-32/h2,4-5,10-14,19-20H,3,6-9,15-18H2,1H3,(H,29,34)
InChIKeyFNYUWQUODQYKFA-UHFFFAOYSA-N
XLogP3.72
TPSA99.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2-methoxyphenyl)sulfamoyl]-N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]benzamide
CID 3256527
N-(benzylideneamino)-3-piperidin-1-ylsulfonylbenzamide
CID 2589458
3-pyrrolidin-1-ylsulfonyl-N-[(2,4,6-trimethylphenyl)methylideneamino]benzamide
CID 3351049
N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 135622247
N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 135675587
N-[(2-bromophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 2589638
N-[(4-methylsulfanylphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 5099990
N-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 6907606
4-(ethylamino)-N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
CID 6012797
N-[(E)-(4-bromophenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 6907579
N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 6909722
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(diethylsulfamoyl)benzamide
CID 2094492

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide (CID 5035048) is N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide is Cc1nn(-c2ccccc2)c(N2CCCC2)c1C=NNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is FNYUWQUODQYKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3S/c1-21-25(27(31-15-8-9-16-31)33(30-21)23-12-4-2-5-13-23)20-28-29-26(34)22-11-10-14-24(19-22)37(35,36)32-17-6-3-7-18-32/h2,4-5,10-14,19-20H,3,6-9,15-18H2,1H3,(H,29,34).
What are the key properties of N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide?
N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 520.66 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 5035048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).