N-[2-[(benzylamino)-methylphosphinothioyl]oxyethyl]-4-methylbenzenesulfonamide

C17H23N2O3PS2 — CID 11258036

IUPACN-[2-[(benzylamino)-methylphosphinothioyl]oxyethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCOP(C)(=S)NCc2ccccc2)cc1
InChIInChI=1S/C17H23N2O3PS2/c1-15-8-10-17(11-9-15)25(20,21)19-12-13-22-23(2,24)18-14-16-6-4-3-5-7-16/h3-11,19H,12-14H2,1-2H3,(H,18,24)
InChIKeyFNFKCPZMAZOCTQ-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.02
Rot. Bonds9

About N-[2-[(benzylamino)-methylphosphinothioyl]oxyethyl]-4-methylbenzenesulfonamide

N-[2-[(benzylamino)-methylphosphinothioyl]oxyethyl]-4-methylbenzenesulfonamide (PubChem CID 11258036) has the molecular formula C17H23N2O3PS2 and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[2-[(benzylamino)-methylphosphinothioyl]oxyethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(benzylamino)-methylphosphinothioyl]oxyethyl]-4-methylbenzenesulfonamide
PubChem CID11258036
Molecular FormulaC17H23N2O3PS2
Molecular Weight398.49 g/mol
Exact Mass398.09
IUPAC NameN-[2-[(benzylamino)-methylphosphinothioyl]oxyethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCOP(C)(=S)NCc2ccccc2)cc1
InChIInChI=1S/C17H23N2O3PS2/c1-15-8-10-17(11-9-15)25(20,21)19-12-13-22-23(2,24)18-14-16-6-4-3-5-7-16/h3-11,19H,12-14H2,1-2H3,(H,18,24)
InChIKeyFNFKCPZMAZOCTQ-UHFFFAOYSA-N
XLogP3.02
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[(benzylamino)-methylphosphinothioyl]oxyethyl]-4-methylbenzenesulfonamide 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-[3-[(benzylamino)-methylphosphinothioyl]oxypropyl]-4-methylbenzenesulfonamide
CID 11582338
N-[2-[benzyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 71677105
2-[(4-methylphenyl)sulfonylamino]ethyl sulfamate
CID 101414812
N-[(4-methylphenyl)sulfonylmethyl]benzenesulfonamide
CID 23452751
N-[2-(3-ethylphenoxy)ethyl]-4-methylbenzenesulfonamide
CID 113100033
N-[2-[methoxy(phenyl)phosphinothioyl]oxyethyl]-4-nitrobenzenesulfonamide
CID 11384490
4-methyl-N-(2-naphthalen-2-yloxyethyl)benzenesulfonamide
CID 26543228
N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-4-methylbenzamide
CID 108758979
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
4-ethyl-N-(2-phenylmethoxyethyl)benzenesulfonamide
CID 139969428
N-[3-(3-benzylphenyl)propyl]-4-methylbenzenesulfonamide
CID 101038565
N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-phenylpropanamide
CID 33338052

Frequently Asked Questions

What is the IUPAC name of N-[2-[(benzylamino)-methylphosphinothioyl]oxyethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[(benzylamino)-methylphosphinothioyl]oxyethyl]-4-methylbenzenesulfonamide (CID 11258036) is N-[2-[(benzylamino)-methylphosphinothioyl]oxyethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[(benzylamino)-methylphosphinothioyl]oxyethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[(benzylamino)-methylphosphinothioyl]oxyethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCOP(C)(=S)NCc2ccccc2)cc1.
What is the InChIKey of N-[2-[(benzylamino)-methylphosphinothioyl]oxyethyl]-4-methylbenzenesulfonamide?
The InChIKey is FNFKCPZMAZOCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N2O3PS2/c1-15-8-10-17(11-9-15)25(20,21)19-12-13-22-23(2,24)18-14-16-6-4-3-5-7-16/h3-11,19H,12-14H2,1-2H3,(H,18,24).
What are the key properties of N-[2-[(benzylamino)-methylphosphinothioyl]oxyethyl]-4-methylbenzenesulfonamide?
N-[2-[(benzylamino)-methylphosphinothioyl]oxyethyl]-4-methylbenzenesulfonamide has a molecular weight of 398.49 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(benzylamino)-methylphosphinothioyl]oxyethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11258036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).