N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide

C22H23ClN4O3S — CID 126128115

IUPACN-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide
SMILESCc1cc(/C=N\NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)c(C)n1-c1ccccc1Cl
InChIInChI=1S/C22H23ClN4O3S/c1-15-13-18(16(2)27(15)21-8-6-5-7-20(21)23)14-24-25-22(28)17-9-11-19(12-10-17)26(3)31(4,29)30/h5-14H,1-4H3,(H,25,28)/b24-14-
InChIKeyWONNFHREIQNEJW-OYKKKHCWSA-N
MW458.97 g/mol
LogP3.91
Rot. Bonds6

About N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide

N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide (PubChem CID 126128115) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide.

Molecular Properties

Compound NameN-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide
PubChem CID126128115
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC NameN-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide
SMILESCc1cc(/C=N\NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)c(C)n1-c1ccccc1Cl
InChIInChI=1S/C22H23ClN4O3S/c1-15-13-18(16(2)27(15)21-8-6-5-7-20(21)23)14-24-25-22(28)17-9-11-19(12-10-17)26(3)31(4,29)30/h5-14H,1-4H3,(H,25,28)/b24-14-
InChIKeyWONNFHREIQNEJW-OYKKKHCWSA-N
XLogP3.91
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126033361
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 27036602
2-(3-chloro-N-methylsulfonylanilino)-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126191783
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 92851027
4-[benzenesulfonyl(methyl)amino]-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 94831417
4-[benzyl(methylsulfonyl)amino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 5498863
N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide
CID 126191590
N-[(E)-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126009890
N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1270081
N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126001756
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-methoxybenzamide
CID 94838562
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide
CID 3128305

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide?
The IUPAC name of N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide (CID 126128115) is N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide.
What is the SMILES notation for N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide?
The canonical SMILES for N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide is Cc1cc(/C=N\NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)c(C)n1-c1ccccc1Cl.
What is the InChIKey of N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide?
The InChIKey is WONNFHREIQNEJW-OYKKKHCWSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-15-13-18(16(2)27(15)21-8-6-5-7-20(21)23)14-24-25-22(28)17-9-11-19(12-10-17)26(3)31(4,29)30/h5-14H,1-4H3,(H,25,28)/b24-14-.
What are the key properties of N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide?
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide has a molecular weight of 458.97 g/mol, XLogP of 3.91, 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)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide is sourced from PubChem (CID 126128115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).