[[4-[(2S)-2-(benzenesulfonamido)-3-[3-(3-chlorophenoxy)propylamino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid

C25H26ClF2N2O7PS — CID 11635751

IUPAC[[4-[(2S)-2-(benzenesulfonamido)-3-[3-(3-chlorophenoxy)propylamino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=C(NCCCOc1cccc(Cl)c1)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26ClF2N2O7PS/c26-20-6-4-7-21(17-20)37-15-5-14-29-24(31)23(30-39(35,36)22-8-2-1-3-9-22)16-18-10-12-19(13-11-18)25(27,28)38(32,33)34/h1-4,6-13,17,23,30H,5,14-16H2,(H,29,31)(H2,32,33,34)/t23-/m0/s1
InChIKeyKRFKKHROOFTGLW-QHCPKHFHSA-N
MW602.98 g/mol
LogP4.04
Rot. Bonds13

About [[4-[(2S)-2-(benzenesulfonamido)-3-[3-(3-chlorophenoxy)propylamino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[(2S)-2-(benzenesulfonamido)-3-[3-(3-chlorophenoxy)propylamino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 11635751) has the molecular formula C25H26ClF2N2O7PS and a molecular weight of 602.98 g/mol. Its IUPAC name is [[4-[(2S)-2-(benzenesulfonamido)-3-[3-(3-chlorophenoxy)propylamino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[(2S)-2-(benzenesulfonamido)-3-[3-(3-chlorophenoxy)propylamino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID11635751
Molecular FormulaC25H26ClF2N2O7PS
Molecular Weight602.98 g/mol
Exact Mass602.09
IUPAC Name[[4-[(2S)-2-(benzenesulfonamido)-3-[3-(3-chlorophenoxy)propylamino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=C(NCCCOc1cccc(Cl)c1)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26ClF2N2O7PS/c26-20-6-4-7-21(17-20)37-15-5-14-29-24(31)23(30-39(35,36)22-8-2-1-3-9-22)16-18-10-12-19(13-11-18)25(27,28)38(32,33)34/h1-4,6-13,17,23,30H,5,14-16H2,(H,29,31)(H2,32,33,34)/t23-/m0/s1
InChIKeyKRFKKHROOFTGLW-QHCPKHFHSA-N
XLogP4.04
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.98
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [[4-[(2S)-2-(benzenesulfonamido)-3-[3-(3-chlorophenoxy)propylamino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid with MolForge

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Related Compounds

[difluoro-[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]methyl]phosphonic acid
CID 68764448
[[4-[(2S)-2-(benzenesulfonamido)-3-[[3-(4-chloroanilino)-3-oxopropyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
CID 11635829
[4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[3-[4-(trifluoromethoxy)phenoxy]propylamino]propyl]phenoxy]-(difluoromethyl)phosphinic acid
CID 87567045
[difluoro-[4-[3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenyl]methyl]phosphonic acid
CID 68768747
(2S)-2-[(4-ethoxyphenyl)sulfonylamino]-N-(3-methoxypropyl)-3-phenylpropanamide
CID 30167382
[[4-[(2S)-2-(2-aminoethylsulfonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphonic acid
CID 11577379
2-[(4-fluorophenyl)sulfonylamino]-N-(3-methoxypropyl)-3-phenylpropanamide
CID 43871187
(2S)-N-butyl-2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanamide
CID 40601003
(2R)-2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-propylpropanamide
CID 7030623
[4-[(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]-(difluoromethyl)phosphinic acid
CID 87568398
[difluoro-[4-[(2S)-3-(3-hydroxypropylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]methyl]phosphonic acid
CID 11533189
N-[2-(3-chlorophenoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 55717207

Frequently Asked Questions

What is the IUPAC name of [[4-[(2S)-2-(benzenesulfonamido)-3-[3-(3-chlorophenoxy)propylamino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[(2S)-2-(benzenesulfonamido)-3-[3-(3-chlorophenoxy)propylamino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid (CID 11635751) is [[4-[(2S)-2-(benzenesulfonamido)-3-[3-(3-chlorophenoxy)propylamino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[(2S)-2-(benzenesulfonamido)-3-[3-(3-chlorophenoxy)propylamino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[(2S)-2-(benzenesulfonamido)-3-[3-(3-chlorophenoxy)propylamino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid is O=C(NCCCOc1cccc(Cl)c1)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of [[4-[(2S)-2-(benzenesulfonamido)-3-[3-(3-chlorophenoxy)propylamino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is KRFKKHROOFTGLW-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26ClF2N2O7PS/c26-20-6-4-7-21(17-20)37-15-5-14-29-24(31)23(30-39(35,36)22-8-2-1-3-9-22)16-18-10-12-19(13-11-18)25(27,28)38(32,33)34/h1-4,6-13,17,23,30H,5,14-16H2,(H,29,31)(H2,32,33,34)/t23-/m0/s1.
What are the key properties of [[4-[(2S)-2-(benzenesulfonamido)-3-[3-(3-chlorophenoxy)propylamino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[(2S)-2-(benzenesulfonamido)-3-[3-(3-chlorophenoxy)propylamino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 602.98 g/mol, XLogP of 4.04, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(2S)-2-(benzenesulfonamido)-3-[3-(3-chlorophenoxy)propylamino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 11635751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).