N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide

C27H31N3O5S — CID 28589804

IUPACN-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCCCCOc1ccc(/C=N\NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H31N3O5S/c1-4-5-18-35-23-14-12-22(13-15-23)19-28-29-27(31)20-30(25-8-6-7-9-26(25)34-3)36(32,33)24-16-10-21(2)11-17-24/h6-17,19H,4-5,18,20H2,1-3H3,(H,29,31)/b28-19-
InChIKeyYVQUNEBYKFZIIJ-USHMODERSA-N
MW509.63 g/mol
LogP4.53
Rot. Bonds12

About N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide

N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 28589804) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID28589804
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC NameN-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCCCCOc1ccc(/C=N\NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H31N3O5S/c1-4-5-18-35-23-14-12-22(13-15-23)19-28-29-27(31)20-30(25-8-6-7-9-26(25)34-3)36(32,33)24-16-10-21(2)11-17-24/h6-17,19H,4-5,18,20H2,1-3H3,(H,29,31)/b28-19-
InChIKeyYVQUNEBYKFZIIJ-USHMODERSA-N
XLogP4.53
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28589725
N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43880767
N-[(Z)-(4-fluorophenyl)methylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126033443
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126034760
methyl 2-[4-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 5334257
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 92686425
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126032969
N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126190793
methyl 2-[3-[[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3915007
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 126031750
methyl 2-[4-[(Z)-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 94838392
2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 27046659

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 28589804) is N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide is CCCCOc1ccc(/C=N\NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is YVQUNEBYKFZIIJ-USHMODERSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-4-5-18-35-23-14-12-22(13-15-23)19-28-29-27(31)20-30(25-8-6-7-9-26(25)34-3)36(32,33)24-16-10-21(2)11-17-24/h6-17,19H,4-5,18,20H2,1-3H3,(H,29,31)/b28-19-.
What are the key properties of N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 509.63 g/mol, XLogP of 4.53, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 28589804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).