(2S)-N,N-dimethyl-2-[(4-methylphenyl)sulfonylamino]-3-[4-[4-[3-oxo-3-(phosphanyloxyamino)propyl]phenyl]phenyl]propanamide

C27H32N3O5PS — CID 89371068

IUPAC(2S)-N,N-dimethyl-2-[(4-methylphenyl)sulfonylamino]-3-[4-[4-[3-oxo-3-(phosphanyloxyamino)propyl]phenyl]phenyl]propanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(-c3ccc(CCC(=O)NOP)cc3)cc2)C(=O)N(C)C)cc1
InChIInChI=1S/C27H32N3O5PS/c1-19-4-15-24(16-5-19)37(33,34)29-25(27(32)30(2)3)18-21-8-13-23(14-9-21)22-11-6-20(7-12-22)10-17-26(31)28-35-36/h4-9,11-16,25,29H,10,17-18,36H2,1-3H3,(H,28,31)/t25-/m0/s1
InChIKeyKHEUWGUQAJWFAM-VWLOTQADSA-N
MW541.61 g/mol
LogP3.41
Rot. Bonds11

About (2S)-N,N-dimethyl-2-[(4-methylphenyl)sulfonylamino]-3-[4-[4-[3-oxo-3-(phosphanyloxyamino)propyl]phenyl]phenyl]propanamide

(2S)-N,N-dimethyl-2-[(4-methylphenyl)sulfonylamino]-3-[4-[4-[3-oxo-3-(phosphanyloxyamino)propyl]phenyl]phenyl]propanamide (PubChem CID 89371068) has the molecular formula C27H32N3O5PS and a molecular weight of 541.61 g/mol. Its IUPAC name is (2S)-N,N-dimethyl-2-[(4-methylphenyl)sulfonylamino]-3-[4-[4-[3-oxo-3-(phosphanyloxyamino)propyl]phenyl]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-N,N-dimethyl-2-[(4-methylphenyl)sulfonylamino]-3-[4-[4-[3-oxo-3-(phosphanyloxyamino)propyl]phenyl]phenyl]propanamide
PubChem CID89371068
Molecular FormulaC27H32N3O5PS
Molecular Weight541.61 g/mol
Exact Mass541.18
IUPAC Name(2S)-N,N-dimethyl-2-[(4-methylphenyl)sulfonylamino]-3-[4-[4-[3-oxo-3-(phosphanyloxyamino)propyl]phenyl]phenyl]propanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(-c3ccc(CCC(=O)NOP)cc3)cc2)C(=O)N(C)C)cc1
InChIInChI=1S/C27H32N3O5PS/c1-19-4-15-24(16-5-19)37(33,34)29-25(27(32)30(2)3)18-21-8-13-23(14-9-21)22-11-6-20(7-12-22)10-17-26(31)28-35-36/h4-9,11-16,25,29H,10,17-18,36H2,1-3H3,(H,28,31)/t25-/m0/s1
InChIKeyKHEUWGUQAJWFAM-VWLOTQADSA-N
XLogP3.41
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-[(2S)-3-(dimethylamino)-2-[(4-methylphenyl)sulfonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid
CID 58792135
(2S)-N,N-dimethyl-2-[(4-methylphenyl)sulfonylamino]-3-[4-[4-[3-oxo-3-(phenylmethoxyamino)propyl]phenoxy]phenyl]propanamide
CID 58792136
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831
(2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 7082008
tert-butyl N-[1-(dimethylamino)-1-oxo-3-[4-[4-[3-oxo-3-(phenoxyamino)propyl]phenyl]phenyl]propan-2-yl]carbamate
CID 72551666
tert-butyl N-[1-(dimethylamino)-3-[4-[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamate
CID 72551664
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
(2S)-4-hydroxy-N,N-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4-phenylbutanamide
CID 23257276
(2S)-3-(4-methoxyphenyl)-N-methyl-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 101267303
N-[2-(4-fluorophenyl)ethyl]-N,4-dimethyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 60571425
3-[4-[(4-methylphenyl)sulfamoyl]phenyl]-N-propan-2-ylpropanamide
CID 126356786
N-(4-fluoro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide
CID 172561352

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-dimethyl-2-[(4-methylphenyl)sulfonylamino]-3-[4-[4-[3-oxo-3-(phosphanyloxyamino)propyl]phenyl]phenyl]propanamide?
The IUPAC name of (2S)-N,N-dimethyl-2-[(4-methylphenyl)sulfonylamino]-3-[4-[4-[3-oxo-3-(phosphanyloxyamino)propyl]phenyl]phenyl]propanamide (CID 89371068) is (2S)-N,N-dimethyl-2-[(4-methylphenyl)sulfonylamino]-3-[4-[4-[3-oxo-3-(phosphanyloxyamino)propyl]phenyl]phenyl]propanamide.
What is the SMILES notation for (2S)-N,N-dimethyl-2-[(4-methylphenyl)sulfonylamino]-3-[4-[4-[3-oxo-3-(phosphanyloxyamino)propyl]phenyl]phenyl]propanamide?
The canonical SMILES for (2S)-N,N-dimethyl-2-[(4-methylphenyl)sulfonylamino]-3-[4-[4-[3-oxo-3-(phosphanyloxyamino)propyl]phenyl]phenyl]propanamide is Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(-c3ccc(CCC(=O)NOP)cc3)cc2)C(=O)N(C)C)cc1.
What is the InChIKey of (2S)-N,N-dimethyl-2-[(4-methylphenyl)sulfonylamino]-3-[4-[4-[3-oxo-3-(phosphanyloxyamino)propyl]phenyl]phenyl]propanamide?
The InChIKey is KHEUWGUQAJWFAM-VWLOTQADSA-N. The full InChI is InChI=1S/C27H32N3O5PS/c1-19-4-15-24(16-5-19)37(33,34)29-25(27(32)30(2)3)18-21-8-13-23(14-9-21)22-11-6-20(7-12-22)10-17-26(31)28-35-36/h4-9,11-16,25,29H,10,17-18,36H2,1-3H3,(H,28,31)/t25-/m0/s1.
What are the key properties of (2S)-N,N-dimethyl-2-[(4-methylphenyl)sulfonylamino]-3-[4-[4-[3-oxo-3-(phosphanyloxyamino)propyl]phenyl]phenyl]propanamide?
(2S)-N,N-dimethyl-2-[(4-methylphenyl)sulfonylamino]-3-[4-[4-[3-oxo-3-(phosphanyloxyamino)propyl]phenyl]phenyl]propanamide has a molecular weight of 541.61 g/mol, XLogP of 3.41, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-dimethyl-2-[(4-methylphenyl)sulfonylamino]-3-[4-[4-[3-oxo-3-(phosphanyloxyamino)propyl]phenyl]phenyl]propanamide is sourced from PubChem (CID 89371068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).