N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide

C31H34N4O3S — CID 98059766

IUPACN-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(N(CC(=O)N/N=C\c2cc(C)n(-c3c(C)cccc3C)c2C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H34N4O3S/c1-21-10-14-28(15-11-21)34(39(37,38)29-16-12-22(2)13-17-29)20-30(36)33-32-19-27-18-25(5)35(26(27)6)31-23(3)8-7-9-24(31)4/h7-19H,20H2,1-6H3,(H,33,36)/b32-19-
InChIKeyFIFJIBBJBDLCEF-MZFJOGFUSA-N
MW542.71 g/mol
LogP5.67
Rot. Bonds8

About N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide

N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 98059766) has the molecular formula C31H34N4O3S and a molecular weight of 542.71 g/mol. Its IUPAC name is N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID98059766
Molecular FormulaC31H34N4O3S
Molecular Weight542.71 g/mol
Exact Mass542.24
IUPAC NameN-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(N(CC(=O)N/N=C\c2cc(C)n(-c3c(C)cccc3C)c2C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H34N4O3S/c1-21-10-14-28(15-11-21)34(39(37,38)29-16-12-22(2)13-17-29)20-30(36)33-32-19-27-18-25(5)35(26(27)6)31-23(3)8-7-9-24(31)4/h7-19H,20H2,1-6H3,(H,33,36)/b32-19-
InChIKeyFIFJIBBJBDLCEF-MZFJOGFUSA-N
XLogP5.67
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.71
LogP ≤ 55.67
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-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 94837674
N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126190993
N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 126030718
N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 3128302
N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 98104538
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 98083305
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98059910
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98082436
N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98059140
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98059755
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 98100293
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
CID 126031098

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 98059766) is N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide is Cc1ccc(N(CC(=O)N/N=C\c2cc(C)n(-c3c(C)cccc3C)c2C)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is FIFJIBBJBDLCEF-MZFJOGFUSA-N. The full InChI is InChI=1S/C31H34N4O3S/c1-21-10-14-28(15-11-21)34(39(37,38)29-16-12-22(2)13-17-29)20-30(36)33-32-19-27-18-25(5)35(26(27)6)31-23(3)8-7-9-24(31)4/h7-19H,20H2,1-6H3,(H,33,36)/b32-19-.
What are the key properties of N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 542.71 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 98059766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).