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

C14H13Cl2NO6S2 — CID 71610810

IUPAC3-hydroxypropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate
SMILESO=C(OCCCO)c1ccc(NS(=O)(=O)c2cc(Cl)c(Cl)s2)cc1O
InChIInChI=1S/C14H13Cl2NO6S2/c15-10-7-12(24-13(10)16)25(21,22)17-8-2-3-9(11(19)6-8)14(20)23-5-1-4-18/h2-3,6-7,17-19H,1,4-5H2
InChIKeyFHPJOAKVMDEGSX-UHFFFAOYSA-N
MW426.30 g/mol
LogP3.10
Rot. Bonds7

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

3-hydroxypropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate (PubChem CID 71610810) has the molecular formula C14H13Cl2NO6S2 and a molecular weight of 426.30 g/mol. Its IUPAC name is 3-hydroxypropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate.

Molecular Properties

Compound Name3-hydroxypropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate
PubChem CID71610810
Molecular FormulaC14H13Cl2NO6S2
Molecular Weight426.30 g/mol
Exact Mass424.96
IUPAC Name3-hydroxypropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate
SMILESO=C(OCCCO)c1ccc(NS(=O)(=O)c2cc(Cl)c(Cl)s2)cc1O
InChIInChI=1S/C14H13Cl2NO6S2/c15-10-7-12(24-13(10)16)25(21,22)17-8-2-3-9(11(19)6-8)14(20)23-5-1-4-18/h2-3,6-7,17-19H,1,4-5H2
InChIKeyFHPJOAKVMDEGSX-UHFFFAOYSA-N
XLogP3.10
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)sulfonylamino]-2-hydroxybenzoate
CID 71610538
pentyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate
CID 130370031
hexyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate
CID 130370093
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)sulfonylmethyl]-2-hydroxybenzoate
CID 159252012
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
4-[[5-chloro-4-(3-fluoro-4-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid
CID 56595950
3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid
CID 161390191
4-hydroxybutyl 4-amino-2-hydroxybenzoate
CID 121220712
[2-oxo-2-(4-phenylphenyl)ethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate
CID 25042549
5-hydroxypentyl 4-amino-2-hydroxybenzoate
CID 121013033
CID 163450270
CID 163450270

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate?
The IUPAC name of 3-hydroxypropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate (CID 71610810) is 3-hydroxypropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate.
What is the SMILES notation for 3-hydroxypropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate?
The canonical SMILES for 3-hydroxypropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate is O=C(OCCCO)c1ccc(NS(=O)(=O)c2cc(Cl)c(Cl)s2)cc1O.
What is the InChIKey of 3-hydroxypropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate?
The InChIKey is FHPJOAKVMDEGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO6S2/c15-10-7-12(24-13(10)16)25(21,22)17-8-2-3-9(11(19)6-8)14(20)23-5-1-4-18/h2-3,6-7,17-19H,1,4-5H2.
What are the key properties of 3-hydroxypropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate?
3-hydroxypropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate has a molecular weight of 426.30 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate is sourced from PubChem (CID 71610810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).