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

C19H21Cl2NO6S2 — CID 159252012

IUPAC3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate
SMILESO=C(OCCCN1CCOCC1)c1ccc(CS(=O)(=O)c2cc(Cl)c(Cl)s2)cc1O
InChIInChI=1S/C19H21Cl2NO6S2/c20-15-11-17(29-18(15)21)30(25,26)12-13-2-3-14(16(23)10-13)19(24)28-7-1-4-22-5-8-27-9-6-22/h2-3,10-11,23H,1,4-9,12H2
InChIKeyKVKKHKQKKINVFH-UHFFFAOYSA-N
MW494.42 g/mol
LogP3.61
Rot. Bonds8

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

3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate (PubChem CID 159252012) has the molecular formula C19H21Cl2NO6S2 and a molecular weight of 494.42 g/mol. Its IUPAC name is 3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate.

Molecular Properties

Compound Name3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate
PubChem CID159252012
Molecular FormulaC19H21Cl2NO6S2
Molecular Weight494.42 g/mol
Exact Mass493.02
IUPAC Name3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate
SMILESO=C(OCCCN1CCOCC1)c1ccc(CS(=O)(=O)c2cc(Cl)c(Cl)s2)cc1O
InChIInChI=1S/C19H21Cl2NO6S2/c20-15-11-17(29-18(15)21)30(25,26)12-13-2-3-14(16(23)10-13)19(24)28-7-1-4-22-5-8-27-9-6-22/h2-3,10-11,23H,1,4-9,12H2
InChIKeyKVKKHKQKKINVFH-UHFFFAOYSA-N
XLogP3.61
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylpiperazin-1-yl)propyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate
CID 158874140
3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate
CID 71610538
2-(2-hydroxyethoxy)ethyl 4-[(2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate
CID 153027272
3-morpholin-4-ylpropyl 3,4,5-trihydroxybenzoate
CID 66554680
oxalic acid;3-piperidin-1-ylpropyl 2,4-dihydroxybenzoate
CID 18530446
methyl 4-[[4-(3-aminophenyl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate
CID 158738067
2-hydroxy-4-(morpholin-4-ylmethyl)benzoic acid;hydrochloride
CID 69296468
3-morpholin-4-ylpropyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 155527852
2-cyclohexyloxyethyl 4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid
CID 159614484
4-[3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]propyl]morpholine
CID 60575695
3-chloro-4-(3-morpholin-4-ylpropoxy)aniline
CID 123911683
2-morpholin-4-ylethyl 2-iodobenzoate
CID 989917

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate?
The IUPAC name of 3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate (CID 159252012) is 3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate.
What is the SMILES notation for 3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate?
The canonical SMILES for 3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate is O=C(OCCCN1CCOCC1)c1ccc(CS(=O)(=O)c2cc(Cl)c(Cl)s2)cc1O.
What is the InChIKey of 3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate?
The InChIKey is KVKKHKQKKINVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO6S2/c20-15-11-17(29-18(15)21)30(25,26)12-13-2-3-14(16(23)10-13)19(24)28-7-1-4-22-5-8-27-9-6-22/h2-3,10-11,23H,1,4-9,12H2.
What are the key properties of 3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate?
3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate has a molecular weight of 494.42 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 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)sulfonylmethyl]-2-hydroxybenzoate is sourced from PubChem (CID 159252012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).