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

C31H34N4O3S2 — CID 98104538

IUPACN-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(C)n(-c3ccc(C)c(C)c3)c2C)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H34N4O3S2/c1-21-7-10-27(11-8-21)34(40(37,38)30-15-13-29(39-6)14-16-30)20-31(36)33-32-19-26-18-24(4)35(25(26)5)28-12-9-22(2)23(3)17-28/h7-19H,20H2,1-6H3,(H,33,36)/b32-19-
InChIKeyYTYWIXFZWDKYMI-MZFJOGFUSA-N
MW574.77 g/mol
LogP6.09
Rot. Bonds9

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

N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (PubChem CID 98104538) has the molecular formula C31H34N4O3S2 and a molecular weight of 574.77 g/mol. Its IUPAC name is N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
PubChem CID98104538
Molecular FormulaC31H34N4O3S2
Molecular Weight574.77 g/mol
Exact Mass574.21
IUPAC NameN-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(C)n(-c3ccc(C)c(C)c3)c2C)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H34N4O3S2/c1-21-7-10-27(11-8-21)34(40(37,38)30-15-13-29(39-6)14-16-30)20-31(36)33-32-19-26-18-24(4)35(25(26)5)28-12-9-22(2)23(3)17-28/h7-19H,20H2,1-6H3,(H,33,36)/b32-19-
InChIKeyYTYWIXFZWDKYMI-MZFJOGFUSA-N
XLogP6.09
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.77
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98059140
N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98059766
N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126190993
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126033752
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126121638
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 126119445
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 98083305
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98082436
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98090353
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 6304688
N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
CID 126137804
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98059755

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (CID 98104538) is N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is CSc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(C)n(-c3ccc(C)c(C)c3)c2C)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The InChIKey is YTYWIXFZWDKYMI-MZFJOGFUSA-N. The full InChI is InChI=1S/C31H34N4O3S2/c1-21-7-10-27(11-8-21)34(40(37,38)30-15-13-29(39-6)14-16-30)20-31(36)33-32-19-26-18-24(4)35(25(26)5)28-12-9-22(2)23(3)17-28/h7-19H,20H2,1-6H3,(H,33,36)/b32-19-.
What are the key properties of N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide has a molecular weight of 574.77 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 98104538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).