2-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy]-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]acetamide

C29H41FN4O4S — CID 66702719

IUPAC2-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy]-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]acetamide
SMILESCN(C)C(c1cccc(F)c1)C1CCC(NC(=O)COCCN2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIInChI=1S/C29H41FN4O4S/c1-32(2)29(24-7-6-8-25(30)21-24)23-11-13-26(14-12-23)31-28(35)22-38-20-19-33-15-17-34(18-16-33)39(36,37)27-9-4-3-5-10-27/h3-10,21,23,26,29H,11-20,22H2,1-2H3,(H,31,35)
InChIKeyDBWVWMSVFILWDA-UHFFFAOYSA-N
MW560.74 g/mol
LogP3.13
Rot. Bonds11

About 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy]-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]acetamide

2-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy]-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]acetamide (PubChem CID 66702719) has the molecular formula C29H41FN4O4S and a molecular weight of 560.74 g/mol. Its IUPAC name is 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy]-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy]-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]acetamide
PubChem CID66702719
Molecular FormulaC29H41FN4O4S
Molecular Weight560.74 g/mol
Exact Mass560.28
IUPAC Name2-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy]-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]acetamide
SMILESCN(C)C(c1cccc(F)c1)C1CCC(NC(=O)COCCN2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIInChI=1S/C29H41FN4O4S/c1-32(2)29(24-7-6-8-25(30)21-24)23-11-13-26(14-12-23)31-28(35)22-38-20-19-33-15-17-34(18-16-33)39(36,37)27-9-4-3-5-10-27/h3-10,21,23,26,29H,11-20,22H2,1-2H3,(H,31,35)
InChIKeyDBWVWMSVFILWDA-UHFFFAOYSA-N
XLogP3.13
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.74
LogP ≤ 53.13
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-(benzenesulfonyl)piperazin-1-yl]ethoxy]-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]acetamide?
The IUPAC name of 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy]-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]acetamide (CID 66702719) is 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy]-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy]-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]acetamide?
The canonical SMILES for 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy]-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]acetamide is CN(C)C(c1cccc(F)c1)C1CCC(NC(=O)COCCN2CCN(S(=O)(=O)c3ccccc3)CC2)CC1.
What is the InChIKey of 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy]-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]acetamide?
The InChIKey is DBWVWMSVFILWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41FN4O4S/c1-32(2)29(24-7-6-8-25(30)21-24)23-11-13-26(14-12-23)31-28(35)22-38-20-19-33-15-17-34(18-16-33)39(36,37)27-9-4-3-5-10-27/h3-10,21,23,26,29H,11-20,22H2,1-2H3,(H,31,35).
What are the key properties of 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy]-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]acetamide?
2-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy]-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]acetamide has a molecular weight of 560.74 g/mol, XLogP of 3.13, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy]-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]acetamide is sourced from PubChem (CID 66702719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).