N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide

C29H30N4O3S — CID 94837705

IUPACN-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide
SMILESCc1ccc(-n2c(C)cc(/C=N\NC(=O)c3ccc(CN(c4ccccc4)S(C)(=O)=O)cc3)c2C)cc1
InChIInChI=1S/C29H30N4O3S/c1-21-10-16-28(17-11-21)33-22(2)18-26(23(33)3)19-30-31-29(34)25-14-12-24(13-15-25)20-32(37(4,35)36)27-8-6-5-7-9-27/h5-19H,20H2,1-4H3,(H,31,34)/b30-19-
InChIKeyVUQJVSWAETWNFA-FSGOGVSDSA-N
MW514.65 g/mol
LogP5.13
Rot. Bonds8

About N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide

N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide (PubChem CID 94837705) has the molecular formula C29H30N4O3S and a molecular weight of 514.65 g/mol. Its IUPAC name is N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide.

Molecular Properties

Compound NameN-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide
PubChem CID94837705
Molecular FormulaC29H30N4O3S
Molecular Weight514.65 g/mol
Exact Mass514.20
IUPAC NameN-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide
SMILESCc1ccc(-n2c(C)cc(/C=N\NC(=O)c3ccc(CN(c4ccccc4)S(C)(=O)=O)cc3)c2C)cc1
InChIInChI=1S/C29H30N4O3S/c1-21-10-16-28(17-11-21)33-22(2)18-26(23(33)3)19-30-31-29(34)25-14-12-24(13-15-25)20-32(37(4,35)36)27-8-6-5-7-9-27/h5-19H,20H2,1-4H3,(H,31,34)/b30-19-
InChIKeyVUQJVSWAETWNFA-FSGOGVSDSA-N
XLogP5.13
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 55.13
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-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1270081
4-[benzyl(methylsulfonyl)amino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 5498863
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126033361
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 137150848
N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide
CID 94831359
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126129169
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide
CID 3128305
N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 98060097
4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
CID 126033173
N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 92648489
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 9073069
N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzamide
CID 92851154

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide?
The IUPAC name of N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide (CID 94837705) is N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide.
What is the SMILES notation for N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide?
The canonical SMILES for N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide is Cc1ccc(-n2c(C)cc(/C=N\NC(=O)c3ccc(CN(c4ccccc4)S(C)(=O)=O)cc3)c2C)cc1.
What is the InChIKey of N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide?
The InChIKey is VUQJVSWAETWNFA-FSGOGVSDSA-N. The full InChI is InChI=1S/C29H30N4O3S/c1-21-10-16-28(17-11-21)33-22(2)18-26(23(33)3)19-30-31-29(34)25-14-12-24(13-15-25)20-32(37(4,35)36)27-8-6-5-7-9-27/h5-19H,20H2,1-4H3,(H,31,34)/b30-19-.
What are the key properties of N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide?
N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide has a molecular weight of 514.65 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide is sourced from PubChem (CID 94837705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).