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

C34H37N3O6S — CID 58792136

IUPAC(2S)-N,N-dimethyl-2-[(4-methylphenyl)sulfonylamino]-3-[4-[4-[3-oxo-3-(phenylmethoxyamino)propyl]phenoxy]phenyl]propanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(Oc3ccc(CCC(=O)NOCc4ccccc4)cc3)cc2)C(=O)N(C)C)cc1
InChIInChI=1S/C34H37N3O6S/c1-25-9-20-31(21-10-25)44(40,41)36-32(34(39)37(2)3)23-27-13-18-30(19-14-27)43-29-16-11-26(12-17-29)15-22-33(38)35-42-24-28-7-5-4-6-8-28/h4-14,16-21,32,36H,15,22-24H2,1-3H3,(H,35,38)/t32-/m0/s1
InChIKeyICYLFWWEUOKNKO-YTTGMZPUSA-N
MW615.75 g/mol
LogP4.95
Rot. Bonds14

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

(2S)-N,N-dimethyl-2-[(4-methylphenyl)sulfonylamino]-3-[4-[4-[3-oxo-3-(phenylmethoxyamino)propyl]phenoxy]phenyl]propanamide (PubChem CID 58792136) has the molecular formula C34H37N3O6S and a molecular weight of 615.75 g/mol. Its IUPAC name is (2S)-N,N-dimethyl-2-[(4-methylphenyl)sulfonylamino]-3-[4-[4-[3-oxo-3-(phenylmethoxyamino)propyl]phenoxy]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-N,N-dimethyl-2-[(4-methylphenyl)sulfonylamino]-3-[4-[4-[3-oxo-3-(phenylmethoxyamino)propyl]phenoxy]phenyl]propanamide
PubChem CID58792136
Molecular FormulaC34H37N3O6S
Molecular Weight615.75 g/mol
Exact Mass615.24
IUPAC Name(2S)-N,N-dimethyl-2-[(4-methylphenyl)sulfonylamino]-3-[4-[4-[3-oxo-3-(phenylmethoxyamino)propyl]phenoxy]phenyl]propanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(Oc3ccc(CCC(=O)NOCc4ccccc4)cc3)cc2)C(=O)N(C)C)cc1
InChIInChI=1S/C34H37N3O6S/c1-25-9-20-31(21-10-25)44(40,41)36-32(34(39)37(2)3)23-27-13-18-30(19-14-27)43-29-16-11-26(12-17-29)15-22-33(38)35-42-24-28-7-5-4-6-8-28/h4-14,16-21,32,36H,15,22-24H2,1-3H3,(H,35,38)/t32-/m0/s1
InChIKeyICYLFWWEUOKNKO-YTTGMZPUSA-N
XLogP4.95
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.75
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', '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-(phosphanyloxyamino)propyl]phenyl]phenyl]propanamide
CID 89371068
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
N-(4-fluoro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide
CID 172561352
(2S)-4-hydroxy-N,N-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4-phenylbutanamide
CID 23257276
ethyl 2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 101017331
benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 12819533
tert-butyl N-[2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethyl]carbamate
CID 139759593
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43890705
3-methylbut-2-enyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 10715259

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-dimethyl-2-[(4-methylphenyl)sulfonylamino]-3-[4-[4-[3-oxo-3-(phenylmethoxyamino)propyl]phenoxy]phenyl]propanamide?
The IUPAC name of (2S)-N,N-dimethyl-2-[(4-methylphenyl)sulfonylamino]-3-[4-[4-[3-oxo-3-(phenylmethoxyamino)propyl]phenoxy]phenyl]propanamide (CID 58792136) is (2S)-N,N-dimethyl-2-[(4-methylphenyl)sulfonylamino]-3-[4-[4-[3-oxo-3-(phenylmethoxyamino)propyl]phenoxy]phenyl]propanamide.
What is the SMILES notation for (2S)-N,N-dimethyl-2-[(4-methylphenyl)sulfonylamino]-3-[4-[4-[3-oxo-3-(phenylmethoxyamino)propyl]phenoxy]phenyl]propanamide?
The canonical SMILES for (2S)-N,N-dimethyl-2-[(4-methylphenyl)sulfonylamino]-3-[4-[4-[3-oxo-3-(phenylmethoxyamino)propyl]phenoxy]phenyl]propanamide is Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(Oc3ccc(CCC(=O)NOCc4ccccc4)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-(phenylmethoxyamino)propyl]phenoxy]phenyl]propanamide?
The InChIKey is ICYLFWWEUOKNKO-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H37N3O6S/c1-25-9-20-31(21-10-25)44(40,41)36-32(34(39)37(2)3)23-27-13-18-30(19-14-27)43-29-16-11-26(12-17-29)15-22-33(38)35-42-24-28-7-5-4-6-8-28/h4-14,16-21,32,36H,15,22-24H2,1-3H3,(H,35,38)/t32-/m0/s1.
What are the key properties of (2S)-N,N-dimethyl-2-[(4-methylphenyl)sulfonylamino]-3-[4-[4-[3-oxo-3-(phenylmethoxyamino)propyl]phenoxy]phenyl]propanamide?
(2S)-N,N-dimethyl-2-[(4-methylphenyl)sulfonylamino]-3-[4-[4-[3-oxo-3-(phenylmethoxyamino)propyl]phenoxy]phenyl]propanamide has a molecular weight of 615.75 g/mol, XLogP of 4.95, 14 rotatable bonds, 2 hydrogen bond donors, and 6 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-(phenylmethoxyamino)propyl]phenoxy]phenyl]propanamide is sourced from PubChem (CID 58792136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).