N-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-methylbenzenesulfonamide

C20H21ClN4O2S — CID 9073267

IUPACN-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C\c2c(C)nn(Cc3ccccc3Cl)c2C)cc1
InChIInChI=1S/C20H21ClN4O2S/c1-14-8-10-18(11-9-14)28(26,27)24-22-12-19-15(2)23-25(16(19)3)13-17-6-4-5-7-20(17)21/h4-12,24H,13H2,1-3H3/b22-12-
InChIKeyIQTJZXXWBOSZOY-UUYOSTAYSA-N
MW416.93 g/mol
LogP3.82
Rot. Bonds6

About N-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-methylbenzenesulfonamide

N-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 9073267) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is N-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-methylbenzenesulfonamide
PubChem CID9073267
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC NameN-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C\c2c(C)nn(Cc3ccccc3Cl)c2C)cc1
InChIInChI=1S/C20H21ClN4O2S/c1-14-8-10-18(11-9-14)28(26,27)24-22-12-19-15(2)23-25(16(19)3)13-17-6-4-5-7-20(17)21/h4-12,24H,13H2,1-3H3/b22-12-
InChIKeyIQTJZXXWBOSZOY-UUYOSTAYSA-N
XLogP3.82
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 53.82
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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Related Compounds

N-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-methylaniline
CID 9059269
N'-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]oxamide
CID 9120759
N-[(E)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]acridin-9-amine
CID 44715087
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-methylbenzenesulfonamide
CID 19577913
3-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-methylquinazolin-4-one
CID 9238775
N-[(E)-[2-(fluoromethyl)phenyl]methylideneamino]-4-methylbenzenesulfonamide
CID 10357801
N-[(Z)-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide
CID 5430799
4-amino-N-[(Z)-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide
CID 9071256
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2451343
2-[(2-chlorophenyl)methyl]-4,5-dimethylpyrazol-3-amine
CID 63276587
N-[(2-benzylphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 175789104
(E)-N-benzyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 9070935

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-methylbenzenesulfonamide (CID 9073267) is N-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C\c2c(C)nn(Cc3ccccc3Cl)c2C)cc1.
What is the InChIKey of N-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is IQTJZXXWBOSZOY-UUYOSTAYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c1-14-8-10-18(11-9-14)28(26,27)24-22-12-19-15(2)23-25(16(19)3)13-17-6-4-5-7-20(17)21/h4-12,24H,13H2,1-3H3/b22-12-.
What are the key properties of N-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-methylbenzenesulfonamide?
N-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 416.93 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 9073267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).