3,5-dichloro-2-[4-chloro-2-[(4-chloro-2-methylphenyl)carbamoylamino]phenoxy]benzenesulfonic acid

C20H14Cl4N2O5S — CID 15407341

IUPAC3,5-dichloro-2-[4-chloro-2-[(4-chloro-2-methylphenyl)carbamoylamino]phenoxy]benzenesulfonic acid
SMILESCc1cc(Cl)ccc1NC(=O)Nc1cc(Cl)ccc1Oc1c(Cl)cc(Cl)cc1S(=O)(=O)O
InChIInChI=1S/C20H14Cl4N2O5S/c1-10-6-11(21)2-4-15(10)25-20(27)26-16-8-12(22)3-5-17(16)31-19-14(24)7-13(23)9-18(19)32(28,29)30/h2-9H,1H3,(H2,25,26,27)(H,28,29,30)
InChIKeyBBUGIMUSPPMVLJ-UHFFFAOYSA-N
MW536.22 g/mol
LogP7.29
Rot. Bonds5

About 3,5-dichloro-2-[4-chloro-2-[(4-chloro-2-methylphenyl)carbamoylamino]phenoxy]benzenesulfonic acid

3,5-dichloro-2-[4-chloro-2-[(4-chloro-2-methylphenyl)carbamoylamino]phenoxy]benzenesulfonic acid (PubChem CID 15407341) has the molecular formula C20H14Cl4N2O5S and a molecular weight of 536.22 g/mol. Its IUPAC name is 3,5-dichloro-2-[4-chloro-2-[(4-chloro-2-methylphenyl)carbamoylamino]phenoxy]benzenesulfonic acid.

Molecular Properties

Compound Name3,5-dichloro-2-[4-chloro-2-[(4-chloro-2-methylphenyl)carbamoylamino]phenoxy]benzenesulfonic acid
PubChem CID15407341
Molecular FormulaC20H14Cl4N2O5S
Molecular Weight536.22 g/mol
Exact Mass533.94
IUPAC Name3,5-dichloro-2-[4-chloro-2-[(4-chloro-2-methylphenyl)carbamoylamino]phenoxy]benzenesulfonic acid
SMILESCc1cc(Cl)ccc1NC(=O)Nc1cc(Cl)ccc1Oc1c(Cl)cc(Cl)cc1S(=O)(=O)O
InChIInChI=1S/C20H14Cl4N2O5S/c1-10-6-11(21)2-4-15(10)25-20(27)26-16-8-12(22)3-5-17(16)31-19-14(24)7-13(23)9-18(19)32(28,29)30/h2-9H,1H3,(H2,25,26,27)(H,28,29,30)
InChIKeyBBUGIMUSPPMVLJ-UHFFFAOYSA-N
XLogP7.29
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.22
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[4-chloro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzenesulfonic acid
CID 23211124
1-(4-chloro-2-methylphenyl)-3-(2-methylphenyl)urea
CID 108894172
2-(5-chloro-2-methoxyanilino)-N-(4-chloro-2-methylphenyl)acetamide
CID 7694831
2-(4-chloro-2-methylphenoxy)-N-(4-chloro-2-methylphenyl)propanamide
CID 2791540
N-[5-chloro-2-(4-chloro-2,6-dimethylphenoxy)phenyl]cyclopentanecarboxamide
CID 7941987
1-(2,4-dichlorophenyl)-3-(2-methylphenyl)urea
CID 6470856
2-(2,4-dichlorophenoxy)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 2500686
methyl N-(4-chloro-2-methylphenyl)carbamate
CID 3262623
5-chloro-2-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzenesulfonate
CID 4685844
1-(4-chloro-2-methylphenyl)-3-(2-ethoxyphenyl)urea
CID 108991826
1-(4-chloro-2-methylphenyl)-3-propan-2-ylurea
CID 5199743
N-(4-chloro-2-methylphenyl)-N'-(2,4-dichlorophenyl)propanediamide
CID 108955225

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-[4-chloro-2-[(4-chloro-2-methylphenyl)carbamoylamino]phenoxy]benzenesulfonic acid?
The IUPAC name of 3,5-dichloro-2-[4-chloro-2-[(4-chloro-2-methylphenyl)carbamoylamino]phenoxy]benzenesulfonic acid (CID 15407341) is 3,5-dichloro-2-[4-chloro-2-[(4-chloro-2-methylphenyl)carbamoylamino]phenoxy]benzenesulfonic acid.
What is the SMILES notation for 3,5-dichloro-2-[4-chloro-2-[(4-chloro-2-methylphenyl)carbamoylamino]phenoxy]benzenesulfonic acid?
The canonical SMILES for 3,5-dichloro-2-[4-chloro-2-[(4-chloro-2-methylphenyl)carbamoylamino]phenoxy]benzenesulfonic acid is Cc1cc(Cl)ccc1NC(=O)Nc1cc(Cl)ccc1Oc1c(Cl)cc(Cl)cc1S(=O)(=O)O.
What is the InChIKey of 3,5-dichloro-2-[4-chloro-2-[(4-chloro-2-methylphenyl)carbamoylamino]phenoxy]benzenesulfonic acid?
The InChIKey is BBUGIMUSPPMVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl4N2O5S/c1-10-6-11(21)2-4-15(10)25-20(27)26-16-8-12(22)3-5-17(16)31-19-14(24)7-13(23)9-18(19)32(28,29)30/h2-9H,1H3,(H2,25,26,27)(H,28,29,30).
What are the key properties of 3,5-dichloro-2-[4-chloro-2-[(4-chloro-2-methylphenyl)carbamoylamino]phenoxy]benzenesulfonic acid?
3,5-dichloro-2-[4-chloro-2-[(4-chloro-2-methylphenyl)carbamoylamino]phenoxy]benzenesulfonic acid has a molecular weight of 536.22 g/mol, XLogP of 7.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-[4-chloro-2-[(4-chloro-2-methylphenyl)carbamoylamino]phenoxy]benzenesulfonic acid is sourced from PubChem (CID 15407341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).