N-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide

C27H41N3O5S2 — CID 66703135

IUPACN-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)NC2CCC(C(c3cccs3)N(C)C)CC2)c(C)c1
InChIInChI=1S/C27H41N3O5S2/c1-19-16-23(34-6)17-20(2)27(19)37(32,33)30(5)13-14-35-18-25(31)28-22-11-9-21(10-12-22)26(29(3)4)24-8-7-15-36-24/h7-8,15-17,21-22,26H,9-14,18H2,1-6H3,(H,28,31)
InChIKeyLQYLWXAVQXVLMZ-UHFFFAOYSA-N
MW551.78 g/mol
LogP3.99
Rot. Bonds12

About N-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide

N-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide (PubChem CID 66703135) has the molecular formula C27H41N3O5S2 and a molecular weight of 551.78 g/mol. Its IUPAC name is N-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide.

Molecular Properties

Compound NameN-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide
PubChem CID66703135
Molecular FormulaC27H41N3O5S2
Molecular Weight551.78 g/mol
Exact Mass551.25
IUPAC NameN-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)NC2CCC(C(c3cccs3)N(C)C)CC2)c(C)c1
InChIInChI=1S/C27H41N3O5S2/c1-19-16-23(34-6)17-20(2)27(19)37(32,33)30(5)13-14-35-18-25(31)28-22-11-9-21(10-12-22)26(29(3)4)24-8-7-15-36-24/h7-8,15-17,21-22,26H,9-14,18H2,1-6H3,(H,28,31)
InChIKeyLQYLWXAVQXVLMZ-UHFFFAOYSA-N
XLogP3.99
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.78
LogP ≤ 53.99
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 N-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide?
The IUPAC name of N-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide (CID 66703135) is N-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide.
What is the SMILES notation for N-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide?
The canonical SMILES for N-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide is COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)NC2CCC(C(c3cccs3)N(C)C)CC2)c(C)c1.
What is the InChIKey of N-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide?
The InChIKey is LQYLWXAVQXVLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O5S2/c1-19-16-23(34-6)17-20(2)27(19)37(32,33)30(5)13-14-35-18-25(31)28-22-11-9-21(10-12-22)26(29(3)4)24-8-7-15-36-24/h7-8,15-17,21-22,26H,9-14,18H2,1-6H3,(H,28,31).
What are the key properties of N-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide?
N-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide has a molecular weight of 551.78 g/mol, XLogP of 3.99, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide is sourced from PubChem (CID 66703135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).