2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide

C26H44N4O5S — CID 42602622

IUPAC2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)[C@H]2CCC[C@@H](N3CCN(C)CC3)C2)c(C)c1
InChIInChI=1S/C26H44N4O5S/c1-20-16-24(34-6)17-21(2)26(20)36(32,33)28(4)14-15-35-19-25(31)29(5)22-8-7-9-23(18-22)30-12-10-27(3)11-13-30/h16-17,22-23H,7-15,18-19H2,1-6H3/t22-,23+/m0/s1
InChIKeyBUIJBFHGUQJYSD-XZOQPEGZSA-N
MW524.73 g/mol
LogP1.97
Rot. Bonds10

About 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide

2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide (PubChem CID 42602622) has the molecular formula C26H44N4O5S and a molecular weight of 524.73 g/mol. Its IUPAC name is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide.

Molecular Properties

Compound Name2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide
PubChem CID42602622
Molecular FormulaC26H44N4O5S
Molecular Weight524.73 g/mol
Exact Mass524.30
IUPAC Name2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)[C@H]2CCC[C@@H](N3CCN(C)CC3)C2)c(C)c1
InChIInChI=1S/C26H44N4O5S/c1-20-16-24(34-6)17-21(2)26(20)36(32,33)28(4)14-15-35-19-25(31)29(5)22-8-7-9-23(18-22)30-12-10-27(3)11-13-30/h16-17,22-23H,7-15,18-19H2,1-6H3/t22-,23+/m0/s1
InChIKeyBUIJBFHGUQJYSD-XZOQPEGZSA-N
XLogP1.97
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.73
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide?
The IUPAC name of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide (CID 42602622) is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide.
What is the SMILES notation for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide?
The canonical SMILES for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide is COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)[C@H]2CCC[C@@H](N3CCN(C)CC3)C2)c(C)c1.
What is the InChIKey of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide?
The InChIKey is BUIJBFHGUQJYSD-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H44N4O5S/c1-20-16-24(34-6)17-21(2)26(20)36(32,33)28(4)14-15-35-19-25(31)29(5)22-8-7-9-23(18-22)30-12-10-27(3)11-13-30/h16-17,22-23H,7-15,18-19H2,1-6H3/t22-,23+/m0/s1.
What are the key properties of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide?
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide has a molecular weight of 524.73 g/mol, XLogP of 1.97, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide is sourced from PubChem (CID 42602622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).