3,5-dichloro-N-(diethoxyphosphorylmethyl)-N-(3-methylquinolin-5-yl)benzenesulfonamide

C21H23Cl2N2O5PS — CID 59534042

IUPAC3,5-dichloro-N-(diethoxyphosphorylmethyl)-N-(3-methylquinolin-5-yl)benzenesulfonamide
SMILESCCOP(=O)(CN(c1cccc2ncc(C)cc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1)OCC
InChIInChI=1S/C21H23Cl2N2O5PS/c1-4-29-31(26,30-5-2)14-25(32(27,28)18-11-16(22)10-17(23)12-18)21-8-6-7-20-19(21)9-15(3)13-24-20/h6-13H,4-5,14H2,1-3H3
InChIKeySFISFGXCBNZYHQ-UHFFFAOYSA-N
MW517.37 g/mol
LogP6.27
Rot. Bonds9

About 3,5-dichloro-N-(diethoxyphosphorylmethyl)-N-(3-methylquinolin-5-yl)benzenesulfonamide

3,5-dichloro-N-(diethoxyphosphorylmethyl)-N-(3-methylquinolin-5-yl)benzenesulfonamide (PubChem CID 59534042) has the molecular formula C21H23Cl2N2O5PS and a molecular weight of 517.37 g/mol. Its IUPAC name is 3,5-dichloro-N-(diethoxyphosphorylmethyl)-N-(3-methylquinolin-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-N-(diethoxyphosphorylmethyl)-N-(3-methylquinolin-5-yl)benzenesulfonamide
PubChem CID59534042
Molecular FormulaC21H23Cl2N2O5PS
Molecular Weight517.37 g/mol
Exact Mass516.04
IUPAC Name3,5-dichloro-N-(diethoxyphosphorylmethyl)-N-(3-methylquinolin-5-yl)benzenesulfonamide
SMILESCCOP(=O)(CN(c1cccc2ncc(C)cc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1)OCC
InChIInChI=1S/C21H23Cl2N2O5PS/c1-4-29-31(26,30-5-2)14-25(32(27,28)18-11-16(22)10-17(23)12-18)21-8-6-7-20-19(21)9-15(3)13-24-20/h6-13H,4-5,14H2,1-3H3
InChIKeySFISFGXCBNZYHQ-UHFFFAOYSA-N
XLogP6.27
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.37
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,5-dichloro-N-(diethoxyphosphorylmethyl)-N-(3-methylquinolin-5-yl)benzenesulfonamide 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

N-benzyl-5-[(3,5-dichlorophenyl)sulfonyl-(diethoxyphosphorylmethyl)amino]naphthalene-1-carboxamide
CID 59534066
3,5-dichloro-N-(diethoxyphosphorylmethyl)-N-(7-methylquinolin-8-yl)benzenesulfonamide
CID 59534080
[(3-bromo-5-chlorophenyl)sulfonyl-naphthalen-1-ylamino]methylphosphonic acid
CID 59534098
3-[(3,5-dichlorophenyl)sulfonyl-[5-(dimethylsulfamoyl)naphthalen-1-yl]amino]pentan-3-ylphosphonic acid
CID 67276103
3,5-dichloro-N-[[diethoxy(methylidene)-λ5-phosphanyl]methyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]benzenesulfonamide
CID 89199056
3-methylcyclohepta[b]pyridin-5-one
CID 123494826
3-[(3,5-dichlorophenyl)sulfonyl-(2-methylquinolin-8-yl)amino]pentan-3-ylphosphonic acid
CID 67276334
[(3,5-dichlorophenyl)sulfonyl-(1H-indol-5-yl)amino]methyl-ethoxyphosphinic acid
CID 88588690
[(3-bromo-5-methylphenyl)sulfonyl-naphthalen-1-ylamino]methylphosphonic acid
CID 59533955
butyl 2-[[5-(2-chloropyrimidin-4-yl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 123968515
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylindol-4-yl)amino]acetate
CID 59277331
3-(diethoxyphosphorylmethyl)quinoline
CID 87383457

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-(diethoxyphosphorylmethyl)-N-(3-methylquinolin-5-yl)benzenesulfonamide?
The IUPAC name of 3,5-dichloro-N-(diethoxyphosphorylmethyl)-N-(3-methylquinolin-5-yl)benzenesulfonamide (CID 59534042) is 3,5-dichloro-N-(diethoxyphosphorylmethyl)-N-(3-methylquinolin-5-yl)benzenesulfonamide.
What is the SMILES notation for 3,5-dichloro-N-(diethoxyphosphorylmethyl)-N-(3-methylquinolin-5-yl)benzenesulfonamide?
The canonical SMILES for 3,5-dichloro-N-(diethoxyphosphorylmethyl)-N-(3-methylquinolin-5-yl)benzenesulfonamide is CCOP(=O)(CN(c1cccc2ncc(C)cc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1)OCC.
What is the InChIKey of 3,5-dichloro-N-(diethoxyphosphorylmethyl)-N-(3-methylquinolin-5-yl)benzenesulfonamide?
The InChIKey is SFISFGXCBNZYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N2O5PS/c1-4-29-31(26,30-5-2)14-25(32(27,28)18-11-16(22)10-17(23)12-18)21-8-6-7-20-19(21)9-15(3)13-24-20/h6-13H,4-5,14H2,1-3H3.
What are the key properties of 3,5-dichloro-N-(diethoxyphosphorylmethyl)-N-(3-methylquinolin-5-yl)benzenesulfonamide?
3,5-dichloro-N-(diethoxyphosphorylmethyl)-N-(3-methylquinolin-5-yl)benzenesulfonamide has a molecular weight of 517.37 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-(diethoxyphosphorylmethyl)-N-(3-methylquinolin-5-yl)benzenesulfonamide is sourced from PubChem (CID 59534042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).