4-chloro-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide

C18H17ClN4O2S — CID 5431794

IUPAC4-chloro-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=N\NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN4O2S/c1-13-18(14(2)23(21-13)16-6-4-3-5-7-16)12-20-22-26(24,25)17-10-8-15(19)9-11-17/h3-12,22H,1-2H3/b20-12-
InChIKeyDNMFUVMNDQODGE-NDENLUEZSA-N
MW388.88 g/mol
LogP3.45
Rot. Bonds5

About 4-chloro-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide

4-chloro-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide (PubChem CID 5431794) has the molecular formula C18H17ClN4O2S and a molecular weight of 388.88 g/mol. Its IUPAC name is 4-chloro-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide
PubChem CID5431794
Molecular FormulaC18H17ClN4O2S
Molecular Weight388.88 g/mol
Exact Mass388.08
IUPAC Name4-chloro-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=N\NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN4O2S/c1-13-18(14(2)23(21-13)16-6-4-3-5-7-16)12-20-22-26(24,25)17-10-8-15(19)9-11-17/h3-12,22H,1-2H3/b20-12-
InChIKeyDNMFUVMNDQODGE-NDENLUEZSA-N
XLogP3.45
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-chloro-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide (CID 5431794) is 4-chloro-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide is Cc1nn(-c2ccccc2)c(C)c1/C=N\NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide?
The InChIKey is DNMFUVMNDQODGE-NDENLUEZSA-N. The full InChI is InChI=1S/C18H17ClN4O2S/c1-13-18(14(2)23(21-13)16-6-4-3-5-7-16)12-20-22-26(24,25)17-10-8-15(19)9-11-17/h3-12,22H,1-2H3/b20-12-.
What are the key properties of 4-chloro-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide?
4-chloro-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide has a molecular weight of 388.88 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 5431794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).