2-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]acetamide

C25H36ClN3O4S2 — CID 66702656

IUPAC2-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]acetamide
SMILESCN(C)C(c1cccs1)C1CCC(CNC(=O)COCCN(C)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H36ClN3O4S2/c1-28(2)25(23-5-4-16-34-23)20-8-6-19(7-9-20)17-27-24(30)18-33-15-14-29(3)35(31,32)22-12-10-21(26)11-13-22/h4-5,10-13,16,19-20,25H,6-9,14-15,17-18H2,1-3H3,(H,27,30)
InChIKeyBEMFIJSPGZGKPH-UHFFFAOYSA-N
MW542.17 g/mol
LogP4.26
Rot. Bonds12

About 2-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]acetamide

2-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]acetamide (PubChem CID 66702656) has the molecular formula C25H36ClN3O4S2 and a molecular weight of 542.17 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]acetamide.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]acetamide
PubChem CID66702656
Molecular FormulaC25H36ClN3O4S2
Molecular Weight542.17 g/mol
Exact Mass541.18
IUPAC Name2-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]acetamide
SMILESCN(C)C(c1cccs1)C1CCC(CNC(=O)COCCN(C)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H36ClN3O4S2/c1-28(2)25(23-5-4-16-34-23)20-8-6-19(7-9-20)17-27-24(30)18-33-15-14-29(3)35(31,32)22-12-10-21(26)11-13-22/h4-5,10-13,16,19-20,25H,6-9,14-15,17-18H2,1-3H3,(H,27,30)
InChIKeyBEMFIJSPGZGKPH-UHFFFAOYSA-N
XLogP4.26
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.17
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]acetamide?
The IUPAC name of 2-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]acetamide (CID 66702656) is 2-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]acetamide.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]acetamide?
The canonical SMILES for 2-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]acetamide is CN(C)C(c1cccs1)C1CCC(CNC(=O)COCCN(C)S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]acetamide?
The InChIKey is BEMFIJSPGZGKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClN3O4S2/c1-28(2)25(23-5-4-16-34-23)20-8-6-19(7-9-20)17-27-24(30)18-33-15-14-29(3)35(31,32)22-12-10-21(26)11-13-22/h4-5,10-13,16,19-20,25H,6-9,14-15,17-18H2,1-3H3,(H,27,30).
What are the key properties of 2-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]acetamide?
2-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]acetamide has a molecular weight of 542.17 g/mol, XLogP of 4.26, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]acetamide is sourced from PubChem (CID 66702656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).