2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide

C26H28ClN3O5S — CID 126117979

IUPAC2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide
SMILESCCOc1ccccc1N(CC(=O)N/N=C\c1ccc(OC(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H28ClN3O5S/c1-4-34-25-8-6-5-7-24(25)30(36(32,33)23-15-11-21(27)12-16-23)18-26(31)29-28-17-20-9-13-22(14-10-20)35-19(2)3/h5-17,19H,4,18H2,1-3H3,(H,29,31)/b28-17-
InChIKeyBKGMIKCLSJMSNA-QRQIAZFYSA-N
MW530.05 g/mol
LogP4.87
Rot. Bonds11

About 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide

2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide (PubChem CID 126117979) has the molecular formula C26H28ClN3O5S and a molecular weight of 530.05 g/mol. Its IUPAC name is 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide
PubChem CID126117979
Molecular FormulaC26H28ClN3O5S
Molecular Weight530.05 g/mol
Exact Mass529.14
IUPAC Name2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide
SMILESCCOc1ccccc1N(CC(=O)N/N=C\c1ccc(OC(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H28ClN3O5S/c1-4-34-25-8-6-5-7-24(25)30(36(32,33)23-15-11-21(27)12-16-23)18-26(31)29-28-17-20-9-13-22(14-10-20)35-19(2)3/h5-17,19H,4,18H2,1-3H3,(H,29,31)/b28-17-
InChIKeyBKGMIKCLSJMSNA-QRQIAZFYSA-N
XLogP4.87
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.05
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 126142995
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 94838403
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide
CID 126134639
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide
CID 92684823
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 6077638
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 126136958
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide
CID 137043523
methyl 2-[4-[(Z)-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 94838341
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 126136226
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 126132550
2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 124535426
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 98078059

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide (CID 126117979) is 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide is CCOc1ccccc1N(CC(=O)N/N=C\c1ccc(OC(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide?
The InChIKey is BKGMIKCLSJMSNA-QRQIAZFYSA-N. The full InChI is InChI=1S/C26H28ClN3O5S/c1-4-34-25-8-6-5-7-24(25)30(36(32,33)23-15-11-21(27)12-16-23)18-26(31)29-28-17-20-9-13-22(14-10-20)35-19(2)3/h5-17,19H,4,18H2,1-3H3,(H,29,31)/b28-17-.
What are the key properties of 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide?
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide has a molecular weight of 530.05 g/mol, XLogP of 4.87, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126117979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).