N-[2-[2-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethoxy]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide

C39H56N4O4S — CID 53466530

IUPACN-[2-[2-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethoxy]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCOCCOc3cccc4c3CCCC4CCCN3CCN(C4CCCCC4)CC3)cccc12
InChIInChI=1S/C39H56N4O4S/c1-41(2)37-19-7-18-36-34(37)16-9-21-39(36)48(44,45)40-22-28-46-29-30-47-38-20-8-15-33-31(11-6-17-35(33)38)12-10-23-42-24-26-43(27-25-42)32-13-4-3-5-14-32/h7-9,15-16,18-21,31-32,40H,3-6,10-14,17,22-30H2,1-2H3
InChIKeyUURFZZFDFAUPEO-UHFFFAOYSA-N
MW676.97 g/mol
LogP6.43
Rot. Bonds15

About N-[2-[2-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethoxy]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide

N-[2-[2-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethoxy]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide (PubChem CID 53466530) has the molecular formula C39H56N4O4S and a molecular weight of 676.97 g/mol. Its IUPAC name is N-[2-[2-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethoxy]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[2-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethoxy]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide
PubChem CID53466530
Molecular FormulaC39H56N4O4S
Molecular Weight676.97 g/mol
Exact Mass676.40
IUPAC NameN-[2-[2-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethoxy]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCOCCOc3cccc4c3CCCC4CCCN3CCN(C4CCCCC4)CC3)cccc12
InChIInChI=1S/C39H56N4O4S/c1-41(2)37-19-7-18-36-34(37)16-9-21-39(36)48(44,45)40-22-28-46-29-30-47-38-20-8-15-33-31(11-6-17-35(33)38)12-10-23-42-24-26-43(27-25-42)32-13-4-3-5-14-32/h7-9,15-16,18-21,31-32,40H,3-6,10-14,17,22-30H2,1-2H3
InChIKeyUURFZZFDFAUPEO-UHFFFAOYSA-N
XLogP6.43
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.97
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-[2-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethoxy]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethoxy]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The IUPAC name of N-[2-[2-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethoxy]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide (CID 53466530) is N-[2-[2-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethoxy]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide.
What is the SMILES notation for N-[2-[2-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethoxy]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The canonical SMILES for N-[2-[2-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethoxy]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide is CN(C)c1cccc2c(S(=O)(=O)NCCOCCOc3cccc4c3CCCC4CCCN3CCN(C4CCCCC4)CC3)cccc12.
What is the InChIKey of N-[2-[2-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethoxy]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The InChIKey is UURFZZFDFAUPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56N4O4S/c1-41(2)37-19-7-18-36-34(37)16-9-21-39(36)48(44,45)40-22-28-46-29-30-47-38-20-8-15-33-31(11-6-17-35(33)38)12-10-23-42-24-26-43(27-25-42)32-13-4-3-5-14-32/h7-9,15-16,18-21,31-32,40H,3-6,10-14,17,22-30H2,1-2H3.
What are the key properties of N-[2-[2-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethoxy]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
N-[2-[2-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethoxy]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide has a molecular weight of 676.97 g/mol, XLogP of 6.43, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethoxy]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide is sourced from PubChem (CID 53466530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).