2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide

C30H28ClN3O4S — CID 126062594

IUPAC2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cccc(OCc3ccccc3)c2)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C30H28ClN3O4S/c1-23-13-15-29(16-14-23)39(36,37)34(20-26-10-5-11-27(31)17-26)21-30(35)33-32-19-25-9-6-12-28(18-25)38-22-24-7-3-2-4-8-24/h2-19H,20-22H2,1H3,(H,33,35)/b32-19-
InChIKeyGQWDYYJMPXDPAK-MZFJOGFUSA-N
MW562.09 g/mol
LogP5.57
Rot. Bonds11

About 2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide

2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide (PubChem CID 126062594) has the molecular formula C30H28ClN3O4S and a molecular weight of 562.09 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
PubChem CID126062594
Molecular FormulaC30H28ClN3O4S
Molecular Weight562.09 g/mol
Exact Mass561.15
IUPAC Name2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cccc(OCc3ccccc3)c2)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C30H28ClN3O4S/c1-23-13-15-29(16-14-23)39(36,37)34(20-26-10-5-11-27(31)17-26)21-30(35)33-32-19-25-9-6-12-28(18-25)38-22-24-7-3-2-4-8-24/h2-19H,20-22H2,1H3,(H,33,35)/b32-19-
InChIKeyGQWDYYJMPXDPAK-MZFJOGFUSA-N
XLogP5.57
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.09
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126011864
2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
CID 126067339
2-[benzyl-(2,5-dichlorophenyl)sulfonylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126010989
2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-phenylmethoxyphenyl)acetamide
CID 126062120
N-[(Z)-benzylideneamino]-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126073699
2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126375574
2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide
CID 126115890
2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 126081040
2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide
CID 126118824
2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
CID 126075784
2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 126062054
2-[(2,6-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
CID 126063696

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide (CID 126062594) is 2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cccc(OCc3ccccc3)c2)Cc2cccc(Cl)c2)cc1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide?
The InChIKey is GQWDYYJMPXDPAK-MZFJOGFUSA-N. The full InChI is InChI=1S/C30H28ClN3O4S/c1-23-13-15-29(16-14-23)39(36,37)34(20-26-10-5-11-27(31)17-26)21-30(35)33-32-19-25-9-6-12-28(18-25)38-22-24-7-3-2-4-8-24/h2-19H,20-22H2,1H3,(H,33,35)/b32-19-.
What are the key properties of 2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide?
2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide has a molecular weight of 562.09 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126062594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).