N-[3-[(benzylamino)-methylphosphinothioyl]oxypropyl]-4-methylbenzenesulfonamide

C18H25N2O3PS2 — CID 11582338

IUPACN-[3-[(benzylamino)-methylphosphinothioyl]oxypropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCOP(C)(=S)NCc2ccccc2)cc1
InChIInChI=1S/C18H25N2O3PS2/c1-16-9-11-18(12-10-16)26(21,22)20-13-6-14-23-24(2,25)19-15-17-7-4-3-5-8-17/h3-5,7-12,20H,6,13-15H2,1-2H3,(H,19,25)
InChIKeyDSFOUMIACQFCSU-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.41
Rot. Bonds10

About N-[3-[(benzylamino)-methylphosphinothioyl]oxypropyl]-4-methylbenzenesulfonamide

N-[3-[(benzylamino)-methylphosphinothioyl]oxypropyl]-4-methylbenzenesulfonamide (PubChem CID 11582338) has the molecular formula C18H25N2O3PS2 and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[3-[(benzylamino)-methylphosphinothioyl]oxypropyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(benzylamino)-methylphosphinothioyl]oxypropyl]-4-methylbenzenesulfonamide
PubChem CID11582338
Molecular FormulaC18H25N2O3PS2
Molecular Weight412.52 g/mol
Exact Mass412.10
IUPAC NameN-[3-[(benzylamino)-methylphosphinothioyl]oxypropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCOP(C)(=S)NCc2ccccc2)cc1
InChIInChI=1S/C18H25N2O3PS2/c1-16-9-11-18(12-10-16)26(21,22)20-13-6-14-23-24(2,25)19-15-17-7-4-3-5-8-17/h3-5,7-12,20H,6,13-15H2,1-2H3,(H,19,25)
InChIKeyDSFOUMIACQFCSU-UHFFFAOYSA-N
XLogP3.41
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.41
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'}

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Related Compounds

N-[2-[(benzylamino)-methylphosphinothioyl]oxyethyl]-4-methylbenzenesulfonamide
CID 11258036
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
3-[(4-methylphenyl)sulfonylamino]propyl trifluoromethanesulfonate
CID 10992051
N-[3-(3-benzylphenyl)propyl]-4-methylbenzenesulfonamide
CID 101038565
4-methyl-N-[3-[2-[3-[(4-methylphenyl)sulfonylamino]propylamino]ethylamino]propyl]benzenesulfonamide
CID 10917846
N-[2-[benzyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 71677105
N-(4-fluorobutyl)-4-methylbenzenesulfonamide
CID 10933762
N-[2-(3-ethylphenoxy)ethyl]-4-methylbenzenesulfonamide
CID 113100033
4-methyl-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 71053685
N-[3-(3-benzyl-2-oxo-1,3-oxazol-5-yl)propyl]-4-methylbenzenesulfonamide
CID 164686970
N-[3-(4-cyanophenoxy)propyl]-4-methylbenzenesulfonamide
CID 177415345
4-methyl-N-(2-naphthalen-2-yloxyethyl)benzenesulfonamide
CID 26543228

Frequently Asked Questions

What is the IUPAC name of N-[3-[(benzylamino)-methylphosphinothioyl]oxypropyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-[(benzylamino)-methylphosphinothioyl]oxypropyl]-4-methylbenzenesulfonamide (CID 11582338) is N-[3-[(benzylamino)-methylphosphinothioyl]oxypropyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[(benzylamino)-methylphosphinothioyl]oxypropyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[(benzylamino)-methylphosphinothioyl]oxypropyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCOP(C)(=S)NCc2ccccc2)cc1.
What is the InChIKey of N-[3-[(benzylamino)-methylphosphinothioyl]oxypropyl]-4-methylbenzenesulfonamide?
The InChIKey is DSFOUMIACQFCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N2O3PS2/c1-16-9-11-18(12-10-16)26(21,22)20-13-6-14-23-24(2,25)19-15-17-7-4-3-5-8-17/h3-5,7-12,20H,6,13-15H2,1-2H3,(H,19,25).
What are the key properties of N-[3-[(benzylamino)-methylphosphinothioyl]oxypropyl]-4-methylbenzenesulfonamide?
N-[3-[(benzylamino)-methylphosphinothioyl]oxypropyl]-4-methylbenzenesulfonamide has a molecular weight of 412.52 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(benzylamino)-methylphosphinothioyl]oxypropyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11582338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).