3-(2,4-dichlorophenoxy)-4-(methanesulfonamido)benzenesulfonic acid;morpholine-4-carboxamide

C18H21Cl2N3O8S2 — CID 131721513

IUPAC3-(2,4-dichlorophenoxy)-4-(methanesulfonamido)benzenesulfonic acid;morpholine-4-carboxamide
SMILESCS(=O)(=O)Nc1ccc(S(=O)(=O)O)cc1Oc1ccc(Cl)cc1Cl.NC(=O)N1CCOCC1
InChIInChI=1S/C13H11Cl2NO6S2.C5H10N2O2/c1-23(17,18)16-11-4-3-9(24(19,20)21)7-13(11)22-12-5-2-8(14)6-10(12)15;6-5(8)7-1-3-9-4-2-7/h2-7,16H,1H3,(H,19,20,21);1-4H2,(H2,6,8)
InChIKeyBYRDPXAPLACWMV-UHFFFAOYSA-N
MW542.42 g/mol
LogP2.80
Rot. Bonds5

About 3-(2,4-dichlorophenoxy)-4-(methanesulfonamido)benzenesulfonic acid;morpholine-4-carboxamide

3-(2,4-dichlorophenoxy)-4-(methanesulfonamido)benzenesulfonic acid;morpholine-4-carboxamide (PubChem CID 131721513) has the molecular formula C18H21Cl2N3O8S2 and a molecular weight of 542.42 g/mol. Its IUPAC name is 3-(2,4-dichlorophenoxy)-4-(methanesulfonamido)benzenesulfonic acid;morpholine-4-carboxamide.

Molecular Properties

Compound Name3-(2,4-dichlorophenoxy)-4-(methanesulfonamido)benzenesulfonic acid;morpholine-4-carboxamide
PubChem CID131721513
Molecular FormulaC18H21Cl2N3O8S2
Molecular Weight542.42 g/mol
Exact Mass541.01
IUPAC Name3-(2,4-dichlorophenoxy)-4-(methanesulfonamido)benzenesulfonic acid;morpholine-4-carboxamide
SMILESCS(=O)(=O)Nc1ccc(S(=O)(=O)O)cc1Oc1ccc(Cl)cc1Cl.NC(=O)N1CCOCC1
InChIInChI=1S/C13H11Cl2NO6S2.C5H10N2O2/c1-23(17,18)16-11-4-3-9(24(19,20)21)7-13(11)22-12-5-2-8(14)6-10(12)15;6-5(8)7-1-3-9-4-2-7/h2-7,16H,1H3,(H,19,20,21);1-4H2,(H2,6,8)
InChIKeyBYRDPXAPLACWMV-UHFFFAOYSA-N
XLogP2.80
TPSA165.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.42
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(azetidin-1-yl)-3-(2,4-dichlorophenoxy)-4-(methanesulfonamido)benzenesulfonamide
CID 57146308
(2,4-dichlorophenyl) morpholine-4-carboxylate
CID 134989455
N'-[2-(2,4-dichlorophenoxy)phenyl]morpholine-4-carboximidamide
CID 134101411
N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]methanesulfonamide
CID 49014229
4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]benzamide
CID 24900968
N-[4-acetyl-2-(2,5-dichlorophenoxy)phenyl]methanesulfonamide
CID 10339350
[2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 98388003
2-(2,4-dichlorophenoxy)-5-methylsulfonylaniline
CID 43448156
2-(2,4-dichlorophenoxy)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 1080666
4-chloro-N-[2-methyl-5-(morpholine-4-carbonyl)phenyl]benzenesulfonamide
CID 99637235
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2,4-dichlorophenoxy)methyl]urea
CID 108880970
N-[4-acetyl-2-(4-chlorophenoxy)phenyl]methanesulfonamide
CID 10246598

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenoxy)-4-(methanesulfonamido)benzenesulfonic acid;morpholine-4-carboxamide?
The IUPAC name of 3-(2,4-dichlorophenoxy)-4-(methanesulfonamido)benzenesulfonic acid;morpholine-4-carboxamide (CID 131721513) is 3-(2,4-dichlorophenoxy)-4-(methanesulfonamido)benzenesulfonic acid;morpholine-4-carboxamide.
What is the SMILES notation for 3-(2,4-dichlorophenoxy)-4-(methanesulfonamido)benzenesulfonic acid;morpholine-4-carboxamide?
The canonical SMILES for 3-(2,4-dichlorophenoxy)-4-(methanesulfonamido)benzenesulfonic acid;morpholine-4-carboxamide is CS(=O)(=O)Nc1ccc(S(=O)(=O)O)cc1Oc1ccc(Cl)cc1Cl.NC(=O)N1CCOCC1.
What is the InChIKey of 3-(2,4-dichlorophenoxy)-4-(methanesulfonamido)benzenesulfonic acid;morpholine-4-carboxamide?
The InChIKey is BYRDPXAPLACWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO6S2.C5H10N2O2/c1-23(17,18)16-11-4-3-9(24(19,20)21)7-13(11)22-12-5-2-8(14)6-10(12)15;6-5(8)7-1-3-9-4-2-7/h2-7,16H,1H3,(H,19,20,21);1-4H2,(H2,6,8).
What are the key properties of 3-(2,4-dichlorophenoxy)-4-(methanesulfonamido)benzenesulfonic acid;morpholine-4-carboxamide?
3-(2,4-dichlorophenoxy)-4-(methanesulfonamido)benzenesulfonic acid;morpholine-4-carboxamide has a molecular weight of 542.42 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenoxy)-4-(methanesulfonamido)benzenesulfonic acid;morpholine-4-carboxamide is sourced from PubChem (CID 131721513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).