N-(4-chlorophenyl)-4-(diethoxyphosphorylmethyl)benzenesulfonamide

C17H21ClNO5PS — CID 15729306

IUPACN-(4-chlorophenyl)-4-(diethoxyphosphorylmethyl)benzenesulfonamide
SMILESCCOP(=O)(Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)OCC
InChIInChI=1S/C17H21ClNO5PS/c1-3-23-25(20,24-4-2)13-14-5-11-17(12-6-14)26(21,22)19-16-9-7-15(18)8-10-16/h5-12,19H,3-4,13H2,1-2H3
InChIKeyQNDYZLMEBWRIDX-UHFFFAOYSA-N
MW417.85 g/mol
LogP4.91
Rot. Bonds9

About N-(4-chlorophenyl)-4-(diethoxyphosphorylmethyl)benzenesulfonamide

N-(4-chlorophenyl)-4-(diethoxyphosphorylmethyl)benzenesulfonamide (PubChem CID 15729306) has the molecular formula C17H21ClNO5PS and a molecular weight of 417.85 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-(diethoxyphosphorylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-(diethoxyphosphorylmethyl)benzenesulfonamide
PubChem CID15729306
Molecular FormulaC17H21ClNO5PS
Molecular Weight417.85 g/mol
Exact Mass417.06
IUPAC NameN-(4-chlorophenyl)-4-(diethoxyphosphorylmethyl)benzenesulfonamide
SMILESCCOP(=O)(Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)OCC
InChIInChI=1S/C17H21ClNO5PS/c1-3-23-25(20,24-4-2)13-14-5-11-17(12-6-14)26(21,22)19-16-9-7-15(18)8-10-16/h5-12,19H,3-4,13H2,1-2H3
InChIKeyQNDYZLMEBWRIDX-UHFFFAOYSA-N
XLogP4.91
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[4-(diethoxyphosphorylmethyl)phenyl]-4-fluorobenzenesulfonamide
CID 5000709
4-chloro-N-(4-propylphenyl)benzenesulfonamide
CID 167013208
N-(4-chlorophenyl)-4-(2-methylpropyl)benzenesulfonamide
CID 22773341
4-chloro-N-[4-(chloromethyl)phenyl]benzenesulfonamide
CID 65031117
N-(4-chlorophenyl)-4-(ethylsulfonylamino)benzenesulfonamide
CID 22202641
4-[(4-chlorophenyl)sulfonylamino]-N-ethylbenzenesulfonamide
CID 22203365
4-(2-chloroethyl)-N-(4-chlorophenyl)benzenesulfonamide
CID 43662747
N-(4-chlorophenyl)-4-[2-(methylamino)ethyl]benzenesulfonamide
CID 106060850
4-chloro-N-[4-(propan-2-ylamino)phenyl]benzenesulfonamide
CID 112979886
4-[(4-chlorophenyl)sulfonylamino]-N-(4-methylphenyl)benzenesulfonamide
CID 3719852
4-(chloromethyl)benzenesulfonyl fluoride;4-(diethoxyphosphorylmethyl)benzenesulfonyl fluoride
CID 88742427
4-chloro-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide
CID 112985139

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-(diethoxyphosphorylmethyl)benzenesulfonamide?
The IUPAC name of N-(4-chlorophenyl)-4-(diethoxyphosphorylmethyl)benzenesulfonamide (CID 15729306) is N-(4-chlorophenyl)-4-(diethoxyphosphorylmethyl)benzenesulfonamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-(diethoxyphosphorylmethyl)benzenesulfonamide?
The canonical SMILES for N-(4-chlorophenyl)-4-(diethoxyphosphorylmethyl)benzenesulfonamide is CCOP(=O)(Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)OCC.
What is the InChIKey of N-(4-chlorophenyl)-4-(diethoxyphosphorylmethyl)benzenesulfonamide?
The InChIKey is QNDYZLMEBWRIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClNO5PS/c1-3-23-25(20,24-4-2)13-14-5-11-17(12-6-14)26(21,22)19-16-9-7-15(18)8-10-16/h5-12,19H,3-4,13H2,1-2H3.
What are the key properties of N-(4-chlorophenyl)-4-(diethoxyphosphorylmethyl)benzenesulfonamide?
N-(4-chlorophenyl)-4-(diethoxyphosphorylmethyl)benzenesulfonamide has a molecular weight of 417.85 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-(diethoxyphosphorylmethyl)benzenesulfonamide is sourced from PubChem (CID 15729306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).