2-(benzenesulfonamido)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]acetamide

C17H22ClN5O3S — CID 9237733

IUPAC2-(benzenesulfonamido)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]acetamide
SMILESCc1nn(CC(C)C)c(Cl)c1/C=N\NC(=O)CNS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H22ClN5O3S/c1-12(2)11-23-17(18)15(13(3)22-23)9-19-21-16(24)10-20-27(25,26)14-7-5-4-6-8-14/h4-9,12,20H,10-11H2,1-3H3,(H,21,24)/b19-9-
InChIKeyFAWZIEBJGNXJOF-OCKHKDLRSA-N
MW411.92 g/mol
LogP1.93
Rot. Bonds8

About 2-(benzenesulfonamido)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]acetamide

2-(benzenesulfonamido)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]acetamide (PubChem CID 9237733) has the molecular formula C17H22ClN5O3S and a molecular weight of 411.92 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(benzenesulfonamido)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]acetamide
PubChem CID9237733
Molecular FormulaC17H22ClN5O3S
Molecular Weight411.92 g/mol
Exact Mass411.11
IUPAC Name2-(benzenesulfonamido)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]acetamide
SMILESCc1nn(CC(C)C)c(Cl)c1/C=N\NC(=O)CNS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H22ClN5O3S/c1-12(2)11-23-17(18)15(13(3)22-23)9-19-21-16(24)10-20-27(25,26)14-7-5-4-6-8-14/h4-9,12,20H,10-11H2,1-3H3,(H,21,24)/b19-9-
InChIKeyFAWZIEBJGNXJOF-OCKHKDLRSA-N
XLogP1.93
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.92
LogP ≤ 51.93
H-Bond Donors ≤ 52
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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Related Compounds

N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]pyridine-2-carboxamide
CID 9015701
N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-4-(phenoxymethyl)benzamide
CID 8518126
N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9462905
[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]urea
CID 6909076
(3R)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238004
N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-4-methylaniline
CID 9059416
2-(benzenesulfonamido)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 136678607
N-[2-[2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]-2-hydroxybenzamide
CID 4040988
2-(benzenesulfonamido)-N-[(Z)-2-methylpentan-3-ylideneamino]acetamide
CID 9236234
ethyl N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]carbamate
CID 6909082
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(4-chlorophenyl)acetamide
CID 7334401
2-[(4-acetamidophenyl)sulfonylamino]-N-[(E)-benzylideneamino]acetamide
CID 44592036

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]acetamide?
The IUPAC name of 2-(benzenesulfonamido)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]acetamide (CID 9237733) is 2-(benzenesulfonamido)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(benzenesulfonamido)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(benzenesulfonamido)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]acetamide is Cc1nn(CC(C)C)c(Cl)c1/C=N\NC(=O)CNS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonamido)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]acetamide?
The InChIKey is FAWZIEBJGNXJOF-OCKHKDLRSA-N. The full InChI is InChI=1S/C17H22ClN5O3S/c1-12(2)11-23-17(18)15(13(3)22-23)9-19-21-16(24)10-20-27(25,26)14-7-5-4-6-8-14/h4-9,12,20H,10-11H2,1-3H3,(H,21,24)/b19-9-.
What are the key properties of 2-(benzenesulfonamido)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]acetamide?
2-(benzenesulfonamido)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]acetamide has a molecular weight of 411.92 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]acetamide is sourced from PubChem (CID 9237733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).