3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate

C18H20Cl2N2O6S2 — CID 71610538

IUPAC3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate
SMILESO=C(OCCCN1CCOCC1)c1ccc(NS(=O)(=O)c2cc(Cl)c(Cl)s2)cc1O
InChIInChI=1S/C18H20Cl2N2O6S2/c19-14-11-16(29-17(14)20)30(25,26)21-12-2-3-13(15(23)10-12)18(24)28-7-1-4-22-5-8-27-9-6-22/h2-3,10-11,21,23H,1,4-9H2
InChIKeyIJUVGTVAOXRQNZ-UHFFFAOYSA-N
MW495.41 g/mol
LogP3.44
Rot. Bonds8

About 3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate

3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate (PubChem CID 71610538) has the molecular formula C18H20Cl2N2O6S2 and a molecular weight of 495.41 g/mol. Its IUPAC name is 3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate.

Molecular Properties

Compound Name3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate
PubChem CID71610538
Molecular FormulaC18H20Cl2N2O6S2
Molecular Weight495.41 g/mol
Exact Mass494.01
IUPAC Name3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate
SMILESO=C(OCCCN1CCOCC1)c1ccc(NS(=O)(=O)c2cc(Cl)c(Cl)s2)cc1O
InChIInChI=1S/C18H20Cl2N2O6S2/c19-14-11-16(29-17(14)20)30(25,26)21-12-2-3-13(15(23)10-12)18(24)28-7-1-4-22-5-8-27-9-6-22/h2-3,10-11,21,23H,1,4-9H2
InChIKeyIJUVGTVAOXRQNZ-UHFFFAOYSA-N
XLogP3.44
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.41
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate
CID 159252012
3-(4-methylpiperazin-1-yl)propyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate
CID 158874140
3-morpholin-4-ylpropyl 3,4,5-trihydroxybenzoate
CID 66554680
oxalic acid;3-piperidin-1-ylpropyl 2,4-dihydroxybenzoate
CID 18530446
3-(2,6-dimethylmorpholin-4-yl)propyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate
CID 130370232
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate
CID 41305756
4-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-2-methylbenzoic acid
CID 103099684
2-[4-[[5-chloro-4-[3-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-hydroxybenzoyl]oxy-4-[[5-chloro-4-(4-hydroxyphenyl)thiophen-2-yl]sulfonylamino]benzoic acid
CID 123739159
CID 163450270
CID 163450270
2,4-dichloro-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 3801591
3-morpholin-4-ylpropyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 155527852
2-amino-4-chloro-N-(3-morpholin-4-ylpropyl)benzamide
CID 43168459

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate?
The IUPAC name of 3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate (CID 71610538) is 3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate.
What is the SMILES notation for 3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate?
The canonical SMILES for 3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate is O=C(OCCCN1CCOCC1)c1ccc(NS(=O)(=O)c2cc(Cl)c(Cl)s2)cc1O.
What is the InChIKey of 3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate?
The InChIKey is IJUVGTVAOXRQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2O6S2/c19-14-11-16(29-17(14)20)30(25,26)21-12-2-3-13(15(23)10-12)18(24)28-7-1-4-22-5-8-27-9-6-22/h2-3,10-11,21,23H,1,4-9H2.
What are the key properties of 3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate?
3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate has a molecular weight of 495.41 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate is sourced from PubChem (CID 71610538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).