2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(1-methylpiperidin-4-ylidene)amino]acetamide

C23H30N4O4S — CID 1035832

IUPAC2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(1-methylpiperidin-4-ylidene)amino]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)NN=C2CCN(C)CC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H30N4O4S/c1-4-31-21-9-11-22(12-10-21)32(29,30)27(20-7-5-18(2)6-8-20)17-23(28)25-24-19-13-15-26(3)16-14-19/h5-12H,4,13-17H2,1-3H3,(H,25,28)
InChIKeyMEAZDCFEBDIUBK-UHFFFAOYSA-N
MW458.58 g/mol
LogP2.79
Rot. Bonds8

About 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(1-methylpiperidin-4-ylidene)amino]acetamide

2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(1-methylpiperidin-4-ylidene)amino]acetamide (PubChem CID 1035832) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(1-methylpiperidin-4-ylidene)amino]acetamide.

Molecular Properties

Compound Name2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(1-methylpiperidin-4-ylidene)amino]acetamide
PubChem CID1035832
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC Name2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(1-methylpiperidin-4-ylidene)amino]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)NN=C2CCN(C)CC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H30N4O4S/c1-4-31-21-9-11-22(12-10-21)32(29,30)27(20-7-5-18(2)6-8-20)17-23(28)25-24-19-13-15-26(3)16-14-19/h5-12H,4,13-17H2,1-3H3,(H,25,28)
InChIKeyMEAZDCFEBDIUBK-UHFFFAOYSA-N
XLogP2.79
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 52.79
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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Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(1-methylpiperidin-4-ylidene)amino]acetamide?
The IUPAC name of 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(1-methylpiperidin-4-ylidene)amino]acetamide (CID 1035832) is 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(1-methylpiperidin-4-ylidene)amino]acetamide.
What is the SMILES notation for 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(1-methylpiperidin-4-ylidene)amino]acetamide?
The canonical SMILES for 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(1-methylpiperidin-4-ylidene)amino]acetamide is CCOc1ccc(S(=O)(=O)N(CC(=O)NN=C2CCN(C)CC2)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(1-methylpiperidin-4-ylidene)amino]acetamide?
The InChIKey is MEAZDCFEBDIUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-4-31-21-9-11-22(12-10-21)32(29,30)27(20-7-5-18(2)6-8-20)17-23(28)25-24-19-13-15-26(3)16-14-19/h5-12H,4,13-17H2,1-3H3,(H,25,28).
What are the key properties of 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(1-methylpiperidin-4-ylidene)amino]acetamide?
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(1-methylpiperidin-4-ylidene)amino]acetamide has a molecular weight of 458.58 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(1-methylpiperidin-4-ylidene)amino]acetamide is sourced from PubChem (CID 1035832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).