N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide

C23H21N5O3S2 — CID 6893264

IUPACN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccccc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C23H21N5O3S2/c1-16-20(17(2)28(26-16)18-9-4-3-5-10-18)15-24-25-23(29)19-11-6-7-12-21(19)27-33(30,31)22-13-8-14-32-22/h3-15,27H,1-2H3,(H,25,29)/b24-15+
InChIKeyXUTSBRXEULOVTP-BUVRLJJBSA-N
MW479.59 g/mol
LogP4.12
Rot. Bonds7

About N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide

N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide (PubChem CID 6893264) has the molecular formula C23H21N5O3S2 and a molecular weight of 479.59 g/mol. Its IUPAC name is N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
PubChem CID6893264
Molecular FormulaC23H21N5O3S2
Molecular Weight479.59 g/mol
Exact Mass479.11
IUPAC NameN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccccc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C23H21N5O3S2/c1-16-20(17(2)28(26-16)18-9-4-3-5-10-18)15-24-25-23(29)19-11-6-7-12-21(19)27-33(30,31)22-13-8-14-32-22/h3-15,27H,1-2H3,(H,25,29)/b24-15+
InChIKeyXUTSBRXEULOVTP-BUVRLJJBSA-N
XLogP4.12
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 54.12
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide?
The IUPAC name of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide (CID 6893264) is N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide.
What is the SMILES notation for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide?
The canonical SMILES for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide is Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccccc1NS(=O)(=O)c1cccs1.
What is the InChIKey of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide?
The InChIKey is XUTSBRXEULOVTP-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H21N5O3S2/c1-16-20(17(2)28(26-16)18-9-4-3-5-10-18)15-24-25-23(29)19-11-6-7-12-21(19)27-33(30,31)22-13-8-14-32-22/h3-15,27H,1-2H3,(H,25,29)/b24-15+.
What are the key properties of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide?
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide has a molecular weight of 479.59 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide is sourced from PubChem (CID 6893264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).