1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine

C16H13Cl3N2O5S — CID 2798215

IUPAC1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine
SMILESO=[N+]([O-])c1ccc(Oc2c(Cl)cc(S(=O)(=O)N3CCCC3)cc2Cl)c(Cl)c1
InChIInChI=1S/C16H13Cl3N2O5S/c17-12-7-10(21(22)23)3-4-15(12)26-16-13(18)8-11(9-14(16)19)27(24,25)20-5-1-2-6-20/h3-4,7-9H,1-2,5-6H2
InChIKeyNLWDBCKIODIXDT-UHFFFAOYSA-N
MW451.72 g/mol
LogP5.13
Rot. Bonds5

About 1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine

1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine (PubChem CID 2798215) has the molecular formula C16H13Cl3N2O5S and a molecular weight of 451.72 g/mol. Its IUPAC name is 1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine.

Molecular Properties

Compound Name1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine
PubChem CID2798215
Molecular FormulaC16H13Cl3N2O5S
Molecular Weight451.72 g/mol
Exact Mass449.96
IUPAC Name1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine
SMILESO=[N+]([O-])c1ccc(Oc2c(Cl)cc(S(=O)(=O)N3CCCC3)cc2Cl)c(Cl)c1
InChIInChI=1S/C16H13Cl3N2O5S/c17-12-7-10(21(22)23)3-4-15(12)26-16-13(18)8-11(9-14(16)19)27(24,25)20-5-1-2-6-20/h3-4,7-9H,1-2,5-6H2
InChIKeyNLWDBCKIODIXDT-UHFFFAOYSA-N
XLogP5.13
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.72
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,6R)-4-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonyl-2,6-dimethylmorpholine
CID 6976469
1,3-dichloro-2-(2-chloro-4-nitrophenoxy)-5-methylsulfonylbenzene
CID 59982347
1,3-dichloro-2-(2-chloro-4-nitrophenoxy)benzene
CID 2794565
(2S)-N-(cyclopropylmethyl)-1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 67046109
N-(cyclopropylmethyl)-1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 59982436
3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(3-methylsulfonylphenyl)benzenesulfonamide
CID 59982386
3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-pyridin-3-ylbenzenesulfonamide
CID 59982411
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetonitrile
CID 4540943
1-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine
CID 99771193
1-[4-[2-(2-chlorophenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3412411
1-(2-chloro-4-nitrophenyl)-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 2931061
2-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene
CID 2726875

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine?
The IUPAC name of 1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine (CID 2798215) is 1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine.
What is the SMILES notation for 1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine?
The canonical SMILES for 1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine is O=[N+]([O-])c1ccc(Oc2c(Cl)cc(S(=O)(=O)N3CCCC3)cc2Cl)c(Cl)c1.
What is the InChIKey of 1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine?
The InChIKey is NLWDBCKIODIXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N2O5S/c17-12-7-10(21(22)23)3-4-15(12)26-16-13(18)8-11(9-14(16)19)27(24,25)20-5-1-2-6-20/h3-4,7-9H,1-2,5-6H2.
What are the key properties of 1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine?
1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine has a molecular weight of 451.72 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine is sourced from PubChem (CID 2798215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).