(2-morpholin-4-ylphenyl) 2,5-dichlorothiophene-3-sulfonate

C14H13Cl2NO4S2 — CID 2813106

IUPAC(2-morpholin-4-ylphenyl) 2,5-dichlorothiophene-3-sulfonate
SMILESO=S(=O)(Oc1ccccc1N1CCOCC1)c1cc(Cl)sc1Cl
InChIInChI=1S/C14H13Cl2NO4S2/c15-13-9-12(14(16)22-13)23(18,19)21-11-4-2-1-3-10(11)17-5-7-20-8-6-17/h1-4,9H,5-8H2
InChIKeyNBWDQSRXPVUPFK-UHFFFAOYSA-N
MW394.30 g/mol
LogP3.66
Rot. Bonds4

About (2-morpholin-4-ylphenyl) 2,5-dichlorothiophene-3-sulfonate

(2-morpholin-4-ylphenyl) 2,5-dichlorothiophene-3-sulfonate (PubChem CID 2813106) has the molecular formula C14H13Cl2NO4S2 and a molecular weight of 394.30 g/mol. Its IUPAC name is (2-morpholin-4-ylphenyl) 2,5-dichlorothiophene-3-sulfonate.

Molecular Properties

Compound Name(2-morpholin-4-ylphenyl) 2,5-dichlorothiophene-3-sulfonate
PubChem CID2813106
Molecular FormulaC14H13Cl2NO4S2
Molecular Weight394.30 g/mol
Exact Mass392.97
IUPAC Name(2-morpholin-4-ylphenyl) 2,5-dichlorothiophene-3-sulfonate
SMILESO=S(=O)(Oc1ccccc1N1CCOCC1)c1cc(Cl)sc1Cl
InChIInChI=1S/C14H13Cl2NO4S2/c15-13-9-12(14(16)22-13)23(18,19)21-11-4-2-1-3-10(11)17-5-7-20-8-6-17/h1-4,9H,5-8H2
InChIKeyNBWDQSRXPVUPFK-UHFFFAOYSA-N
XLogP3.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-morpholin-4-ylphenyl) thiophene-2-sulfonate
CID 2813111
(2-morpholin-4-ylphenyl) 1-methylimidazole-4-sulfonate
CID 2813112
4-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-N-(2-morpholin-4-ylphenyl)benzamide
CID 4842248
(2-acetamidophenyl) 2,5-dichlorothiophene-3-sulfonate
CID 39792121
[4-(2,5-dichlorothiophen-3-yl)sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone
CID 55508764
16-(2-methoxyphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 86134682
4-(2-phenoxyphenyl)morpholine
CID 518097
N-[(2,5-dichlorothiophen-3-yl)methyl]-3-morpholin-4-ylpyridin-2-amine
CID 138044948
4-(2-chloro-3-methoxyphenyl)morpholine
CID 102440572
methyl (4Z)-N-(2,5-dichlorothiophen-3-yl)sulfonylmorpholine-4-carboximidothioate
CID 134095325
4-[2-(difluoromethylsulfonyl)phenyl]morpholine
CID 133282213
(4-chloro-3-morpholin-4-ylsulfonylphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 2207423

Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-ylphenyl) 2,5-dichlorothiophene-3-sulfonate?
The IUPAC name of (2-morpholin-4-ylphenyl) 2,5-dichlorothiophene-3-sulfonate (CID 2813106) is (2-morpholin-4-ylphenyl) 2,5-dichlorothiophene-3-sulfonate.
What is the SMILES notation for (2-morpholin-4-ylphenyl) 2,5-dichlorothiophene-3-sulfonate?
The canonical SMILES for (2-morpholin-4-ylphenyl) 2,5-dichlorothiophene-3-sulfonate is O=S(=O)(Oc1ccccc1N1CCOCC1)c1cc(Cl)sc1Cl.
What is the InChIKey of (2-morpholin-4-ylphenyl) 2,5-dichlorothiophene-3-sulfonate?
The InChIKey is NBWDQSRXPVUPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO4S2/c15-13-9-12(14(16)22-13)23(18,19)21-11-4-2-1-3-10(11)17-5-7-20-8-6-17/h1-4,9H,5-8H2.
What are the key properties of (2-morpholin-4-ylphenyl) 2,5-dichlorothiophene-3-sulfonate?
(2-morpholin-4-ylphenyl) 2,5-dichlorothiophene-3-sulfonate has a molecular weight of 394.30 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-ylphenyl) 2,5-dichlorothiophene-3-sulfonate is sourced from PubChem (CID 2813106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).