N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide

About N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133236263) has the molecular formula C39H42FN3O6S and a molecular weight of 699.85 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name	N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID	133236263
Molecular Formula	C39H42FN3O6S
Molecular Weight	699.85 g/mol
Exact Mass	699.28
IUPAC Name	N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILES	COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)C(Cc2ccccc2)C(=O)NCCC2=CCCCC2)cc1
InChI	InChI=1S/C39H42FN3O6S/c1-48-34-18-12-31(13-19-34)27-43(37(26-30-10-6-3-7-11-30)39(45)41-25-24-29-8-4-2-5-9-29)38(44)28-49-35-20-22-36(23-21-35)50(46,47)42-33-16-14-32(40)15-17-33/h3,6-8,10-23,37,42H,2,4-5,9,24-28H2,1H3,(H,41,45)
InChIKey	UNWSDNADFVIQPN-UHFFFAOYSA-N
XLogP	6.66
TPSA	114.04 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	16
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.85
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide (CID 133236263) is N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide is COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)C(Cc2ccccc2)C(=O)NCCC2=CCCCC2)cc1.

What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is UNWSDNADFVIQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42FN3O6S/c1-48-34-18-12-31(13-19-34)27-43(37(26-30-10-6-3-7-11-30)39(45)41-25-24-29-8-4-2-5-9-29)38(44)28-49-35-20-22-36(23-21-35)50(46,47)42-33-16-14-32(40)15-17-33/h3,6-8,10-23,37,42H,2,4-5,9,24-28H2,1H3,(H,41,45).

What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide?

N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 699.85 g/mol, XLogP of 6.66, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133236263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).