N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethoxy]acetamide

About N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethoxy]acetamide

N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethoxy]acetamide (PubChem CID 87115791) has the molecular formula C35H53ClN4O5S and a molecular weight of 677.35 g/mol. Its IUPAC name is N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethoxy]acetamide.

Molecular Properties

Compound Name	N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethoxy]acetamide
PubChem CID	87115791
Molecular Formula	C35H53ClN4O5S
Molecular Weight	677.35 g/mol
Exact Mass	676.34
IUPAC Name	N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethoxy]acetamide
SMILES	COc1cc(C)c(S(=O)(=O)N2CCN(CCOCC(=O)NCCC3CCC(C(c4ccc(Cl)cc4)N(C)C)CC3)CC2)c(C)c1C
InChI	InChI=1S/C35H53ClN4O5S/c1-25-23-32(44-6)26(2)27(3)35(25)46(42,43)40-19-17-39(18-20-40)21-22-45-24-33(41)37-16-15-28-7-9-29(10-8-28)34(38(4)5)30-11-13-31(36)14-12-30/h11-14,23,28-29,34H,7-10,15-22,24H2,1-6H3,(H,37,41)
InChIKey	LXNXPKWPOBFTBD-UHFFFAOYSA-N
XLogP	5.21
TPSA	91.42 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	14
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.35
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethoxy]acetamide?

The IUPAC name of N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethoxy]acetamide (CID 87115791) is N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethoxy]acetamide.

What is the SMILES notation for N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethoxy]acetamide?

The canonical SMILES for N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethoxy]acetamide is COc1cc(C)c(S(=O)(=O)N2CCN(CCOCC(=O)NCCC3CCC(C(c4ccc(Cl)cc4)N(C)C)CC3)CC2)c(C)c1C.

What is the InChIKey of N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethoxy]acetamide?

The InChIKey is LXNXPKWPOBFTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53ClN4O5S/c1-25-23-32(44-6)26(2)27(3)35(25)46(42,43)40-19-17-39(18-20-40)21-22-45-24-33(41)37-16-15-28-7-9-29(10-8-28)34(38(4)5)30-11-13-31(36)14-12-30/h11-14,23,28-29,34H,7-10,15-22,24H2,1-6H3,(H,37,41).

What are the key properties of N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethoxy]acetamide?

N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethoxy]acetamide has a molecular weight of 677.35 g/mol, XLogP of 5.21, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethoxy]acetamide is sourced from PubChem (CID 87115791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).