2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-3-piperazin-1-ylcyclohexyl]acetamide

C25H42N4O5S — CID 147642338

IUPAC2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-3-piperazin-1-ylcyclohexyl]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)C2CCC[C@@H](N3CCNCC3)C2)c(C)c1
InChIInChI=1S/C25H42N4O5S/c1-19-15-23(33-5)16-20(2)25(19)35(31,32)27(3)13-14-34-18-24(30)28(4)21-7-6-8-22(17-21)29-11-9-26-10-12-29/h15-16,21-22,26H,6-14,17-18H2,1-5H3/t21?,22-/m1/s1
InChIKeyGHWGVNRPONWKFS-FOIFJWKZSA-N
MW510.70 g/mol
LogP1.62
Rot. Bonds10

About 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-3-piperazin-1-ylcyclohexyl]acetamide

2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-3-piperazin-1-ylcyclohexyl]acetamide (PubChem CID 147642338) has the molecular formula C25H42N4O5S and a molecular weight of 510.70 g/mol. Its IUPAC name is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-3-piperazin-1-ylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-3-piperazin-1-ylcyclohexyl]acetamide
PubChem CID147642338
Molecular FormulaC25H42N4O5S
Molecular Weight510.70 g/mol
Exact Mass510.29
IUPAC Name2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-3-piperazin-1-ylcyclohexyl]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)C2CCC[C@@H](N3CCNCC3)C2)c(C)c1
InChIInChI=1S/C25H42N4O5S/c1-19-15-23(33-5)16-20(2)25(19)35(31,32)27(3)13-14-34-18-24(30)28(4)21-7-6-8-22(17-21)29-11-9-26-10-12-29/h15-16,21-22,26H,6-14,17-18H2,1-5H3/t21?,22-/m1/s1
InChIKeyGHWGVNRPONWKFS-FOIFJWKZSA-N
XLogP1.62
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.70
LogP ≤ 51.62
H-Bond Donors ≤ 51
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-[(3R)-3-piperazin-1-ylcyclohexyl]acetamide?
The IUPAC name of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-3-piperazin-1-ylcyclohexyl]acetamide (CID 147642338) is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-3-piperazin-1-ylcyclohexyl]acetamide.
What is the SMILES notation for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-3-piperazin-1-ylcyclohexyl]acetamide?
The canonical SMILES for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-3-piperazin-1-ylcyclohexyl]acetamide is COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)C2CCC[C@@H](N3CCNCC3)C2)c(C)c1.
What is the InChIKey of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-3-piperazin-1-ylcyclohexyl]acetamide?
The InChIKey is GHWGVNRPONWKFS-FOIFJWKZSA-N. The full InChI is InChI=1S/C25H42N4O5S/c1-19-15-23(33-5)16-20(2)25(19)35(31,32)27(3)13-14-34-18-24(30)28(4)21-7-6-8-22(17-21)29-11-9-26-10-12-29/h15-16,21-22,26H,6-14,17-18H2,1-5H3/t21?,22-/m1/s1.
What are the key properties of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-3-piperazin-1-ylcyclohexyl]acetamide?
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-3-piperazin-1-ylcyclohexyl]acetamide has a molecular weight of 510.70 g/mol, XLogP of 1.62, 10 rotatable bonds, 1 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-[(3R)-3-piperazin-1-ylcyclohexyl]acetamide is sourced from PubChem (CID 147642338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).