N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide

C29H30N4O4S — CID 98100293

IUPACN-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(C)n(-c3ccccc3C)c2C)c2ccccc2)cc1
InChIInChI=1S/C29H30N4O4S/c1-21-10-8-9-13-28(21)33-22(2)18-24(23(33)3)19-30-31-29(34)20-32(25-11-6-5-7-12-25)38(35,36)27-16-14-26(37-4)15-17-27/h5-19H,20H2,1-4H3,(H,31,34)/b30-19-
InChIKeyZHSUFFVDFPIDAV-FSGOGVSDSA-N
MW530.65 g/mol
LogP4.76
Rot. Bonds9

About N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide

N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide (PubChem CID 98100293) has the molecular formula C29H30N4O4S and a molecular weight of 530.65 g/mol. Its IUPAC name is N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
PubChem CID98100293
Molecular FormulaC29H30N4O4S
Molecular Weight530.65 g/mol
Exact Mass530.20
IUPAC NameN-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(C)n(-c3ccccc3C)c2C)c2ccccc2)cc1
InChIInChI=1S/C29H30N4O4S/c1-21-10-8-9-13-28(21)33-22(2)18-24(23(33)3)19-30-31-29(34)20-32(25-11-6-5-7-12-25)38(35,36)27-16-14-26(37-4)15-17-27/h5-19H,20H2,1-4H3,(H,31,34)/b30-19-
InChIKeyZHSUFFVDFPIDAV-FSGOGVSDSA-N
XLogP4.76
TPSA93.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 54.76
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-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 98100286
N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 98100305
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98059910
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126142529
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide
CID 94837655
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98059671
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126122712
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126121826
N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide
CID 126034875
N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98099758
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 27036602
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126121638

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide (CID 98100293) is N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(C)n(-c3ccccc3C)c2C)c2ccccc2)cc1.
What is the InChIKey of N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide?
The InChIKey is ZHSUFFVDFPIDAV-FSGOGVSDSA-N. The full InChI is InChI=1S/C29H30N4O4S/c1-21-10-8-9-13-28(21)33-22(2)18-24(23(33)3)19-30-31-29(34)20-32(25-11-6-5-7-12-25)38(35,36)27-16-14-26(37-4)15-17-27/h5-19H,20H2,1-4H3,(H,31,34)/b30-19-.
What are the key properties of N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide?
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide has a molecular weight of 530.65 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 98100293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).