N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide

C32H48FN3O5S — CID 87115756

IUPACN-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide
SMILESCCN(CCOCC(=O)NCC1CCC(C(c2cccc(F)c2)N(C)C)CC1)S(=O)(=O)c1c(C)cc(OC)c(C)c1C
InChIInChI=1S/C32H48FN3O5S/c1-8-36(42(38,39)32-22(2)18-29(40-7)23(3)24(32)4)16-17-41-21-30(37)34-20-25-12-14-26(15-13-25)31(35(5)6)27-10-9-11-28(33)19-27/h9-11,18-19,25-26,31H,8,12-17,20-21H2,1-7H3,(H,34,37)
InChIKeyCDJDSGGVPFTDDS-UHFFFAOYSA-N
MW605.82 g/mol
LogP5.01
Rot. Bonds14

About N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide

N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide (PubChem CID 87115756) has the molecular formula C32H48FN3O5S and a molecular weight of 605.82 g/mol. Its IUPAC name is N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide.

Molecular Properties

Compound NameN-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide
PubChem CID87115756
Molecular FormulaC32H48FN3O5S
Molecular Weight605.82 g/mol
Exact Mass605.33
IUPAC NameN-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide
SMILESCCN(CCOCC(=O)NCC1CCC(C(c2cccc(F)c2)N(C)C)CC1)S(=O)(=O)c1c(C)cc(OC)c(C)c1C
InChIInChI=1S/C32H48FN3O5S/c1-8-36(42(38,39)32-22(2)18-29(40-7)23(3)24(32)4)16-17-41-21-30(37)34-20-25-12-14-26(15-13-25)31(35(5)6)27-10-9-11-28(33)19-27/h9-11,18-19,25-26,31H,8,12-17,20-21H2,1-7H3,(H,34,37)
InChIKeyCDJDSGGVPFTDDS-UHFFFAOYSA-N
XLogP5.01
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.82
LogP ≤ 55.01
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 N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide?
The IUPAC name of N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide (CID 87115756) is N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide.
What is the SMILES notation for N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide?
The canonical SMILES for N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide is CCN(CCOCC(=O)NCC1CCC(C(c2cccc(F)c2)N(C)C)CC1)S(=O)(=O)c1c(C)cc(OC)c(C)c1C.
What is the InChIKey of N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide?
The InChIKey is CDJDSGGVPFTDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48FN3O5S/c1-8-36(42(38,39)32-22(2)18-29(40-7)23(3)24(32)4)16-17-41-21-30(37)34-20-25-12-14-26(15-13-25)31(35(5)6)27-10-9-11-28(33)19-27/h9-11,18-19,25-26,31H,8,12-17,20-21H2,1-7H3,(H,34,37).
What are the key properties of N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide?
N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide has a molecular weight of 605.82 g/mol, XLogP of 5.01, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide is sourced from PubChem (CID 87115756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).