[[4-[(2S)-2-(benzenesulfonamido)-3-[[3-(4-chloroanilino)-3-oxopropyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid

C25H25ClF2N3O7PS — CID 11635829

IUPAC[[4-[(2S)-2-(benzenesulfonamido)-3-[[3-(4-chloroanilino)-3-oxopropyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=C(CCNC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NS(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C25H25ClF2N3O7PS/c26-19-10-12-20(13-11-19)30-23(32)14-15-29-24(33)22(31-40(37,38)21-4-2-1-3-5-21)16-17-6-8-18(9-7-17)25(27,28)39(34,35)36/h1-13,22,31H,14-16H2,(H,29,33)(H,30,32)(H2,34,35,36)/t22-/m0/s1
InChIKeySVVLLMDYFHJQCL-QFIPXVFZSA-N
MW615.98 g/mol
LogP3.60
Rot. Bonds12

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

[[4-[(2S)-2-(benzenesulfonamido)-3-[[3-(4-chloroanilino)-3-oxopropyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 11635829) has the molecular formula C25H25ClF2N3O7PS and a molecular weight of 615.98 g/mol. Its IUPAC name is [[4-[(2S)-2-(benzenesulfonamido)-3-[[3-(4-chloroanilino)-3-oxopropyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[(2S)-2-(benzenesulfonamido)-3-[[3-(4-chloroanilino)-3-oxopropyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID11635829
Molecular FormulaC25H25ClF2N3O7PS
Molecular Weight615.98 g/mol
Exact Mass615.08
IUPAC Name[[4-[(2S)-2-(benzenesulfonamido)-3-[[3-(4-chloroanilino)-3-oxopropyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=C(CCNC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NS(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C25H25ClF2N3O7PS/c26-19-10-12-20(13-11-19)30-23(32)14-15-29-24(33)22(31-40(37,38)21-4-2-1-3-5-21)16-17-6-8-18(9-7-17)25(27,28)39(34,35)36/h1-13,22,31H,14-16H2,(H,29,33)(H,30,32)(H2,34,35,36)/t22-/m0/s1
InChIKeySVVLLMDYFHJQCL-QFIPXVFZSA-N
XLogP3.60
TPSA161.90 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.98
LogP ≤ 53.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[[4-[(2S)-2-(benzenesulfonamido)-3-[3-(3-chlorophenoxy)propylamino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
CID 11635751
[difluoro-[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]methyl]phosphonic acid
CID 68764448
(2R)-2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-propylpropanamide
CID 7030623
2-[(4-chlorophenyl)sulfonylamino]-N-(4-ethylphenyl)-3-phenylpropanamide
CID 5108228
(2R)-N-(4-acetamidophenyl)-2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanamide
CID 40931965
(2R)-2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-(4-sulfamoylphenyl)propanamide
CID 41374475
(2R)-N-(4-chlorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540829
(2R)-2-[(4-chlorophenyl)sulfonylamino]-N-ethyl-3-phenylpropanamide
CID 41374224
(2S)-N-butyl-2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanamide
CID 40601003
[[4-[(2S)-2-(2-aminoethylsulfonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphonic acid
CID 11577379
N-[1-[[4-(4-chloroanilino)-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 55945210
[difluoro-[4-[3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenyl]methyl]phosphonic acid
CID 68768747

Frequently Asked Questions

What is the IUPAC name of [[4-[(2S)-2-(benzenesulfonamido)-3-[[3-(4-chloroanilino)-3-oxopropyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[(2S)-2-(benzenesulfonamido)-3-[[3-(4-chloroanilino)-3-oxopropyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid (CID 11635829) is [[4-[(2S)-2-(benzenesulfonamido)-3-[[3-(4-chloroanilino)-3-oxopropyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[(2S)-2-(benzenesulfonamido)-3-[[3-(4-chloroanilino)-3-oxopropyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[(2S)-2-(benzenesulfonamido)-3-[[3-(4-chloroanilino)-3-oxopropyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid is O=C(CCNC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NS(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1.
What is the InChIKey of [[4-[(2S)-2-(benzenesulfonamido)-3-[[3-(4-chloroanilino)-3-oxopropyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is SVVLLMDYFHJQCL-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25ClF2N3O7PS/c26-19-10-12-20(13-11-19)30-23(32)14-15-29-24(33)22(31-40(37,38)21-4-2-1-3-5-21)16-17-6-8-18(9-7-17)25(27,28)39(34,35)36/h1-13,22,31H,14-16H2,(H,29,33)(H,30,32)(H2,34,35,36)/t22-/m0/s1.
What are the key properties of [[4-[(2S)-2-(benzenesulfonamido)-3-[[3-(4-chloroanilino)-3-oxopropyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[(2S)-2-(benzenesulfonamido)-3-[[3-(4-chloroanilino)-3-oxopropyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 615.98 g/mol, XLogP of 3.60, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(2S)-2-(benzenesulfonamido)-3-[[3-(4-chloroanilino)-3-oxopropyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 11635829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).