2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-prop-2-enoxyphenyl)methylideneamino]acetamide

C26H26ClN3O4S — CID 5097648

IUPAC2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-prop-2-enoxyphenyl)methylideneamino]acetamide
SMILESC=CCOc1ccc(C=NNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H26ClN3O4S/c1-2-18-34-24-12-8-22(9-13-24)19-28-29-26(31)20-30(17-16-21-6-4-3-5-7-21)35(32,33)25-14-10-23(27)11-15-25/h2-15,19H,1,16-18,20H2,(H,29,31)
InChIKeyRKDULIVAAAJNAX-UHFFFAOYSA-N
MW512.03 g/mol
LogP4.29
Rot. Bonds12

About 2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-prop-2-enoxyphenyl)methylideneamino]acetamide

2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-prop-2-enoxyphenyl)methylideneamino]acetamide (PubChem CID 5097648) has the molecular formula C26H26ClN3O4S and a molecular weight of 512.03 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-prop-2-enoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-prop-2-enoxyphenyl)methylideneamino]acetamide
PubChem CID5097648
Molecular FormulaC26H26ClN3O4S
Molecular Weight512.03 g/mol
Exact Mass511.13
IUPAC Name2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-prop-2-enoxyphenyl)methylideneamino]acetamide
SMILESC=CCOc1ccc(C=NNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H26ClN3O4S/c1-2-18-34-24-12-8-22(9-13-24)19-28-29-26(31)20-30(17-16-21-6-4-3-5-7-21)35(32,33)25-14-10-23(27)11-15-25/h2-15,19H,1,16-18,20H2,(H,29,31)
InChIKeyRKDULIVAAAJNAX-UHFFFAOYSA-N
XLogP4.29
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.03
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(4-ethoxyphenyl)methylideneamino]acetamide
CID 98083596
2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6060424
2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
CID 6878306
2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126013756
2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 99653408
2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 94847348
methyl 4-[(Z)-[[2-[benzenesulfonyl(2-phenylethyl)amino]acetyl]hydrazinylidene]methyl]benzoate
CID 92511490
N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 98100472
N-[(Z)-(4-fluorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 94845794
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide
CID 98106971
2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 126014004
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide
CID 126033864

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-prop-2-enoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-prop-2-enoxyphenyl)methylideneamino]acetamide (CID 5097648) is 2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-prop-2-enoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-prop-2-enoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-prop-2-enoxyphenyl)methylideneamino]acetamide is C=CCOc1ccc(C=NNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-prop-2-enoxyphenyl)methylideneamino]acetamide?
The InChIKey is RKDULIVAAAJNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O4S/c1-2-18-34-24-12-8-22(9-13-24)19-28-29-26(31)20-30(17-16-21-6-4-3-5-7-21)35(32,33)25-14-10-23(27)11-15-25/h2-15,19H,1,16-18,20H2,(H,29,31).
What are the key properties of 2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-prop-2-enoxyphenyl)methylideneamino]acetamide?
2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-prop-2-enoxyphenyl)methylideneamino]acetamide has a molecular weight of 512.03 g/mol, XLogP of 4.29, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-prop-2-enoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 5097648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).