3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(3-methylsulfonylphenyl)benzenesulfonamide

C19H13Cl3N2O7S2 — CID 59982386

IUPAC3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(3-methylsulfonylphenyl)benzenesulfonamide
SMILESCS(=O)(=O)c1cccc(NS(=O)(=O)c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3Cl)c(Cl)c2)c1
InChIInChI=1S/C19H13Cl3N2O7S2/c1-32(27,28)13-4-2-3-11(7-13)23-33(29,30)14-9-16(21)19(17(22)10-14)31-18-6-5-12(24(25)26)8-15(18)20/h2-10,23H,1H3
InChIKeyJTBWLRJPXKZRCM-UHFFFAOYSA-N
MW551.81 g/mol
LogP5.55
Rot. Bonds7

About 3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(3-methylsulfonylphenyl)benzenesulfonamide

3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(3-methylsulfonylphenyl)benzenesulfonamide (PubChem CID 59982386) has the molecular formula C19H13Cl3N2O7S2 and a molecular weight of 551.81 g/mol. Its IUPAC name is 3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(3-methylsulfonylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(3-methylsulfonylphenyl)benzenesulfonamide
PubChem CID59982386
Molecular FormulaC19H13Cl3N2O7S2
Molecular Weight551.81 g/mol
Exact Mass549.92
IUPAC Name3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(3-methylsulfonylphenyl)benzenesulfonamide
SMILESCS(=O)(=O)c1cccc(NS(=O)(=O)c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3Cl)c(Cl)c2)c1
InChIInChI=1S/C19H13Cl3N2O7S2/c1-32(27,28)13-4-2-3-11(7-13)23-33(29,30)14-9-16(21)19(17(22)10-14)31-18-6-5-12(24(25)26)8-15(18)20/h2-10,23H,1H3
InChIKeyJTBWLRJPXKZRCM-UHFFFAOYSA-N
XLogP5.55
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.81
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-dichloro-2-(2-chloro-4-nitrophenoxy)-5-methylsulfonylbenzene
CID 59982347
3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-pyridin-3-ylbenzenesulfonamide
CID 59982411
3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(2-methyl-1H-indol-5-yl)benzenesulfonamide
CID 59982329
4-chloro-N-(3-methylsulfonylphenyl)-3-nitrobenzenesulfonamide
CID 8842745
N-[3-bromo-4-(4-iodophenoxy)phenyl]-3,5-dichloro-4-(2-chloro-4-nitrophenoxy)benzenesulfonamide
CID 59982364
1,3-dichloro-2-(2-chloro-4-nitrophenoxy)benzene
CID 2794565
N-[5-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]-2-(fluoromethoxy)phenyl]-2-fluoroacetamide
CID 142989219
N-(3-bromophenyl)-3-chloro-4-[4-nitro-2-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 59982447
1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine
CID 2798215
N-(3-chlorophenyl)-4-nitrobenzenesulfonamide
CID 2302993
(2S,6R)-4-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonyl-2,6-dimethylmorpholine
CID 6976469
2-chloro-4-nitro-1-(3-propan-2-ylsulfonylphenoxy)benzene
CID 68669196

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(3-methylsulfonylphenyl)benzenesulfonamide?
The IUPAC name of 3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(3-methylsulfonylphenyl)benzenesulfonamide (CID 59982386) is 3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(3-methylsulfonylphenyl)benzenesulfonamide.
What is the SMILES notation for 3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(3-methylsulfonylphenyl)benzenesulfonamide?
The canonical SMILES for 3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(3-methylsulfonylphenyl)benzenesulfonamide is CS(=O)(=O)c1cccc(NS(=O)(=O)c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3Cl)c(Cl)c2)c1.
What is the InChIKey of 3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(3-methylsulfonylphenyl)benzenesulfonamide?
The InChIKey is JTBWLRJPXKZRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3N2O7S2/c1-32(27,28)13-4-2-3-11(7-13)23-33(29,30)14-9-16(21)19(17(22)10-14)31-18-6-5-12(24(25)26)8-15(18)20/h2-10,23H,1H3.
What are the key properties of 3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(3-methylsulfonylphenyl)benzenesulfonamide?
3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(3-methylsulfonylphenyl)benzenesulfonamide has a molecular weight of 551.81 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(3-methylsulfonylphenyl)benzenesulfonamide is sourced from PubChem (CID 59982386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).