[2-[[3-[2-[[3-(3-aminopropoxy)naphthalene-2-carbonyl]amino]ethoxy]naphthalene-2-carbonyl]amino]-5-chlorophenyl] hydrogen sulfate

C33H30ClN3O8S — CID 166633977

IUPAC[2-[[3-[2-[[3-(3-aminopropoxy)naphthalene-2-carbonyl]amino]ethoxy]naphthalene-2-carbonyl]amino]-5-chlorophenyl] hydrogen sulfate
SMILESNCCCOc1cc2ccccc2cc1C(=O)NCCOc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)cc1OS(=O)(=O)O
InChIInChI=1S/C33H30ClN3O8S/c34-25-10-11-28(31(20-25)45-46(40,41)42)37-33(39)27-17-22-7-2-4-9-24(22)19-30(27)44-15-13-36-32(38)26-16-21-6-1-3-8-23(21)18-29(26)43-14-5-12-35/h1-4,6-11,16-20H,5,12-15,35H2,(H,36,38)(H,37,39)(H,40,41,42)
InChIKeyCKEXUHLQRFYOKN-UHFFFAOYSA-N
MW664.14 g/mol
LogP5.62
Rot. Bonds13

About [2-[[3-[2-[[3-(3-aminopropoxy)naphthalene-2-carbonyl]amino]ethoxy]naphthalene-2-carbonyl]amino]-5-chlorophenyl] hydrogen sulfate

[2-[[3-[2-[[3-(3-aminopropoxy)naphthalene-2-carbonyl]amino]ethoxy]naphthalene-2-carbonyl]amino]-5-chlorophenyl] hydrogen sulfate (PubChem CID 166633977) has the molecular formula C33H30ClN3O8S and a molecular weight of 664.14 g/mol. Its IUPAC name is [2-[[3-[2-[[3-(3-aminopropoxy)naphthalene-2-carbonyl]amino]ethoxy]naphthalene-2-carbonyl]amino]-5-chlorophenyl] hydrogen sulfate.

Molecular Properties

Compound Name[2-[[3-[2-[[3-(3-aminopropoxy)naphthalene-2-carbonyl]amino]ethoxy]naphthalene-2-carbonyl]amino]-5-chlorophenyl] hydrogen sulfate
PubChem CID166633977
Molecular FormulaC33H30ClN3O8S
Molecular Weight664.14 g/mol
Exact Mass663.14
IUPAC Name[2-[[3-[2-[[3-(3-aminopropoxy)naphthalene-2-carbonyl]amino]ethoxy]naphthalene-2-carbonyl]amino]-5-chlorophenyl] hydrogen sulfate
SMILESNCCCOc1cc2ccccc2cc1C(=O)NCCOc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)cc1OS(=O)(=O)O
InChIInChI=1S/C33H30ClN3O8S/c34-25-10-11-28(31(20-25)45-46(40,41)42)37-33(39)27-17-22-7-2-4-9-24(22)19-30(27)44-15-13-36-32(38)26-16-21-6-1-3-8-23(21)18-29(26)43-14-5-12-35/h1-4,6-11,16-20H,5,12-15,35H2,(H,36,38)(H,37,39)(H,40,41,42)
InChIKeyCKEXUHLQRFYOKN-UHFFFAOYSA-N
XLogP5.62
TPSA166.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.14
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-aminopropoxy)-N-[2-[3-[(4-chloro-2-hydroxyphenyl)carbamoyl]naphthalen-2-yl]oxyethyl]naphthalene-2-carboxamide
CID 71566397
3-(3-aminopropoxy)-N-(2-butoxy-4-chlorophenyl)naphthalene-2-carboxamide
CID 90944531
3-(3-aminopropoxy)-N-[2-[3-[(4-chloro-2-hydroxyphenyl)carbamoyl]naphthalen-2-yl]oxyethyl]-6-methylnaphthalene-2-carboxamide
CID 167229831
3-(3-aminopropoxy)-N-(4-hydroxyphenyl)naphthalene-2-carboxamide
CID 90697122
N-[2-[3-[(5-amino-2,2,4,4-tetramethylpentyl)amino]propoxy]-4-chlorophenyl]-3-hydroxynaphthalene-2-carboxamide;ethane
CID 143981565
N-(2-amino-4-chlorophenyl)-3-methoxynaphthalene-2-carboxamide
CID 91687381
2,4-dichloro-N-(2-naphthalen-1-yloxyethyl)benzamide
CID 19174593
N-[3-(2-fluorophenoxy)propyl]-3-methoxynaphthalene-2-carboxamide
CID 24517721
5-chloro-2-methoxy-N-[2-(2-methoxyphenoxy)ethyl]benzamide
CID 43009457
N-(3-aminopropyl)-5-chloro-2-(2-methoxyethoxy)benzamide;hydrochloride
CID 119405795
3-(2-aminoethoxy)-N-(4-chlorophenyl)naphthalene-2-carboxamide;3-(3-aminopropoxy)-N-(4-chloro-2-hydroxyphenyl)naphthalene-2-carboxamide;N-[2-(3-aminopropoxy)-4-chlorophenyl]-3-hydroxynaphthalene-2-carboxamide;N-(4-chlorophenyl)-3-methoxynaphthalene-2-carboxamide;3-hydroxy-N-pyrazin-2-ylnaphthalene-2-carboxamide;3-hydroxy-N-pyridin-2-ylnaphthalene-2-carboxamide;3-hydroxy-N-pyridin-4-ylnaphthalene-2-carboxamide;dihydrochloride
CID 159579729
3-methoxy-N-(2-methoxyethyl)naphthalene-2-carboxamide
CID 26500862

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[2-[[3-(3-aminopropoxy)naphthalene-2-carbonyl]amino]ethoxy]naphthalene-2-carbonyl]amino]-5-chlorophenyl] hydrogen sulfate?
The IUPAC name of [2-[[3-[2-[[3-(3-aminopropoxy)naphthalene-2-carbonyl]amino]ethoxy]naphthalene-2-carbonyl]amino]-5-chlorophenyl] hydrogen sulfate (CID 166633977) is [2-[[3-[2-[[3-(3-aminopropoxy)naphthalene-2-carbonyl]amino]ethoxy]naphthalene-2-carbonyl]amino]-5-chlorophenyl] hydrogen sulfate.
What is the SMILES notation for [2-[[3-[2-[[3-(3-aminopropoxy)naphthalene-2-carbonyl]amino]ethoxy]naphthalene-2-carbonyl]amino]-5-chlorophenyl] hydrogen sulfate?
The canonical SMILES for [2-[[3-[2-[[3-(3-aminopropoxy)naphthalene-2-carbonyl]amino]ethoxy]naphthalene-2-carbonyl]amino]-5-chlorophenyl] hydrogen sulfate is NCCCOc1cc2ccccc2cc1C(=O)NCCOc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)cc1OS(=O)(=O)O.
What is the InChIKey of [2-[[3-[2-[[3-(3-aminopropoxy)naphthalene-2-carbonyl]amino]ethoxy]naphthalene-2-carbonyl]amino]-5-chlorophenyl] hydrogen sulfate?
The InChIKey is CKEXUHLQRFYOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClN3O8S/c34-25-10-11-28(31(20-25)45-46(40,41)42)37-33(39)27-17-22-7-2-4-9-24(22)19-30(27)44-15-13-36-32(38)26-16-21-6-1-3-8-23(21)18-29(26)43-14-5-12-35/h1-4,6-11,16-20H,5,12-15,35H2,(H,36,38)(H,37,39)(H,40,41,42).
What are the key properties of [2-[[3-[2-[[3-(3-aminopropoxy)naphthalene-2-carbonyl]amino]ethoxy]naphthalene-2-carbonyl]amino]-5-chlorophenyl] hydrogen sulfate?
[2-[[3-[2-[[3-(3-aminopropoxy)naphthalene-2-carbonyl]amino]ethoxy]naphthalene-2-carbonyl]amino]-5-chlorophenyl] hydrogen sulfate has a molecular weight of 664.14 g/mol, XLogP of 5.62, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[2-[[3-(3-aminopropoxy)naphthalene-2-carbonyl]amino]ethoxy]naphthalene-2-carbonyl]amino]-5-chlorophenyl] hydrogen sulfate is sourced from PubChem (CID 166633977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).