N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide

C22H21ClFN5O3S — CID 6893215

IUPACN-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C22H21ClFN5O3S/c1-15-20(21(23)29(27-15)18-9-7-17(24)8-10-18)14-25-26-22(30)16-5-4-6-19(13-16)33(31,32)28-11-2-3-12-28/h4-10,13-14H,2-3,11-12H2,1H3,(H,26,30)/b25-14+
InChIKeyJSQRKBXDHZKOIA-AFUMVMLFSA-N
MW489.96 g/mol
LogP3.52
Rot. Bonds6

About N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide

N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 6893215) has the molecular formula C22H21ClFN5O3S and a molecular weight of 489.96 g/mol. Its IUPAC name is N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID6893215
Molecular FormulaC22H21ClFN5O3S
Molecular Weight489.96 g/mol
Exact Mass489.10
IUPAC NameN-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C22H21ClFN5O3S/c1-15-20(21(23)29(27-15)18-9-7-17(24)8-10-18)14-25-26-22(30)16-5-4-6-19(13-16)33(31,32)28-11-2-3-12-28/h4-10,13-14H,2-3,11-12H2,1H3,(H,26,30)/b25-14+
InChIKeyJSQRKBXDHZKOIA-AFUMVMLFSA-N
XLogP3.52
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 6893215) is N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide is Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is JSQRKBXDHZKOIA-AFUMVMLFSA-N. The full InChI is InChI=1S/C22H21ClFN5O3S/c1-15-20(21(23)29(27-15)18-9-7-17(24)8-10-18)14-25-26-22(30)16-5-4-6-19(13-16)33(31,32)28-11-2-3-12-28/h4-10,13-14H,2-3,11-12H2,1H3,(H,26,30)/b25-14+.
What are the key properties of N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 489.96 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 6893215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).