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

C30H32N4O3S — CID 126190993

IUPACN-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(C)n(-c3cc(C)cc(C)c3)c2C)c2ccccc2)cc1
InChIInChI=1S/C30H32N4O3S/c1-21-11-13-29(14-12-21)38(36,37)33(27-9-7-6-8-10-27)20-30(35)32-31-19-26-18-24(4)34(25(26)5)28-16-22(2)15-23(3)17-28/h6-19H,20H2,1-5H3,(H,32,35)/b31-19-
InChIKeyMHIAMTHWLUYTJD-DXJNIWACSA-N
MW528.68 g/mol
LogP5.36
Rot. Bonds8

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

N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 126190993) has the molecular formula C30H32N4O3S and a molecular weight of 528.68 g/mol. Its IUPAC name is N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID126190993
Molecular FormulaC30H32N4O3S
Molecular Weight528.68 g/mol
Exact Mass528.22
IUPAC NameN-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(C)n(-c3cc(C)cc(C)c3)c2C)c2ccccc2)cc1
InChIInChI=1S/C30H32N4O3S/c1-21-11-13-29(14-12-21)38(36,37)33(27-9-7-6-8-10-27)20-30(35)32-31-19-26-18-24(4)34(25(26)5)28-16-22(2)15-23(3)17-28/h6-19H,20H2,1-5H3,(H,32,35)/b31-19-
InChIKeyMHIAMTHWLUYTJD-DXJNIWACSA-N
XLogP5.36
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.68
LogP ≤ 55.36
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

2-[N-(benzenesulfonyl)anilino]-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98060289
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
CID 126031098
2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98058977
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-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98059766
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98059755
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
CID 126033196
2-[benzenesulfonyl(pyridin-3-yl)amino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 94837634
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059664
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-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 98100286

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide (CID 126190993) is N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(C)n(-c3cc(C)cc(C)c3)c2C)c2ccccc2)cc1.
What is the InChIKey of N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is MHIAMTHWLUYTJD-DXJNIWACSA-N. The full InChI is InChI=1S/C30H32N4O3S/c1-21-11-13-29(14-12-21)38(36,37)33(27-9-7-6-8-10-27)20-30(35)32-31-19-26-18-24(4)34(25(26)5)28-16-22(2)15-23(3)17-28/h6-19H,20H2,1-5H3,(H,32,35)/b31-19-.
What are the key properties of N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide?
N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 528.68 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 126190993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).