N-[(2S,8S)-8-(benzylsulfonylamino)-4,6-difluoro-3,5,7-trioxo-1,9-diphenylnonan-2-yl]-1-phenylmethanesulfonamide

C35H34F2N2O7S2 — CID 171616798

IUPACN-[(2S,8S)-8-(benzylsulfonylamino)-4,6-difluoro-3,5,7-trioxo-1,9-diphenylnonan-2-yl]-1-phenylmethanesulfonamide
SMILESO=C(C(F)C(=O)[C@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(F)C(=O)[C@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C35H34F2N2O7S2/c36-31(33(40)29(21-25-13-5-1-6-14-25)38-47(43,44)23-27-17-9-3-10-18-27)35(42)32(37)34(41)30(22-26-15-7-2-8-16-26)39-48(45,46)24-28-19-11-4-12-20-28/h1-20,29-32,38-39H,21-24H2/t29-,30-,31?,32?/m0/s1
InChIKeyWGMGQKRBWMXEHV-HWOSFROGSA-N
MW696.79 g/mol
LogP3.83
Rot. Bonds18

About N-[(2S,8S)-8-(benzylsulfonylamino)-4,6-difluoro-3,5,7-trioxo-1,9-diphenylnonan-2-yl]-1-phenylmethanesulfonamide

N-[(2S,8S)-8-(benzylsulfonylamino)-4,6-difluoro-3,5,7-trioxo-1,9-diphenylnonan-2-yl]-1-phenylmethanesulfonamide (PubChem CID 171616798) has the molecular formula C35H34F2N2O7S2 and a molecular weight of 696.79 g/mol. Its IUPAC name is N-[(2S,8S)-8-(benzylsulfonylamino)-4,6-difluoro-3,5,7-trioxo-1,9-diphenylnonan-2-yl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[(2S,8S)-8-(benzylsulfonylamino)-4,6-difluoro-3,5,7-trioxo-1,9-diphenylnonan-2-yl]-1-phenylmethanesulfonamide
PubChem CID171616798
Molecular FormulaC35H34F2N2O7S2
Molecular Weight696.79 g/mol
Exact Mass696.18
IUPAC NameN-[(2S,8S)-8-(benzylsulfonylamino)-4,6-difluoro-3,5,7-trioxo-1,9-diphenylnonan-2-yl]-1-phenylmethanesulfonamide
SMILESO=C(C(F)C(=O)[C@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(F)C(=O)[C@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C35H34F2N2O7S2/c36-31(33(40)29(21-25-13-5-1-6-14-25)38-47(43,44)23-27-17-9-3-10-18-27)35(42)32(37)34(41)30(22-26-15-7-2-8-16-26)39-48(45,46)24-28-19-11-4-12-20-28/h1-20,29-32,38-39H,21-24H2/t29-,30-,31?,32?/m0/s1
InChIKeyWGMGQKRBWMXEHV-HWOSFROGSA-N
XLogP3.83
TPSA143.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.79
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(benzylsulfonylamino)-3-phenylpropanoic acid;1,3-dichloropropan-2-one
CID 159933246
N-[(2R)-3-oxo-1-phenylhept-6-en-2-yl]-1-phenylmethanesulfonamide
CID 154720321
(2S)-2-(benzylsulfonylamino)-4-hydroxybutanoic acid
CID 104934956
(2R)-2-(benzylsulfonylamino)-3-phenylmethoxypropanoic acid
CID 11163898
(2S)-2-(benzylsulfonylamino)-2-phenylacetic acid
CID 103862430
2-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid
CID 82840375
N-cyclopropyl-2-(ethylsulfonylamino)-3-phenylpropanamide
CID 51107382
2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 55009884
N-benzhydryl-2-(benzylsulfonylamino)-4-phenylbutanamide
CID 10391222
(2S)-2-amino-N-[(3S,9S)-9-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5,7-difluoro-4,6,8-trioxo-1,11-diphenylundecan-3-yl]-3-phenylpropanamide
CID 87514320
(2S)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid
CID 61359341
(3S)-3-amino-4-oxo-6-phenyl-5-(3-phenylpropylsulfonylamino)hexanoic acid
CID 154445983

Frequently Asked Questions

What is the IUPAC name of N-[(2S,8S)-8-(benzylsulfonylamino)-4,6-difluoro-3,5,7-trioxo-1,9-diphenylnonan-2-yl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[(2S,8S)-8-(benzylsulfonylamino)-4,6-difluoro-3,5,7-trioxo-1,9-diphenylnonan-2-yl]-1-phenylmethanesulfonamide (CID 171616798) is N-[(2S,8S)-8-(benzylsulfonylamino)-4,6-difluoro-3,5,7-trioxo-1,9-diphenylnonan-2-yl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[(2S,8S)-8-(benzylsulfonylamino)-4,6-difluoro-3,5,7-trioxo-1,9-diphenylnonan-2-yl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[(2S,8S)-8-(benzylsulfonylamino)-4,6-difluoro-3,5,7-trioxo-1,9-diphenylnonan-2-yl]-1-phenylmethanesulfonamide is O=C(C(F)C(=O)[C@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(F)C(=O)[C@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-[(2S,8S)-8-(benzylsulfonylamino)-4,6-difluoro-3,5,7-trioxo-1,9-diphenylnonan-2-yl]-1-phenylmethanesulfonamide?
The InChIKey is WGMGQKRBWMXEHV-HWOSFROGSA-N. The full InChI is InChI=1S/C35H34F2N2O7S2/c36-31(33(40)29(21-25-13-5-1-6-14-25)38-47(43,44)23-27-17-9-3-10-18-27)35(42)32(37)34(41)30(22-26-15-7-2-8-16-26)39-48(45,46)24-28-19-11-4-12-20-28/h1-20,29-32,38-39H,21-24H2/t29-,30-,31?,32?/m0/s1.
What are the key properties of N-[(2S,8S)-8-(benzylsulfonylamino)-4,6-difluoro-3,5,7-trioxo-1,9-diphenylnonan-2-yl]-1-phenylmethanesulfonamide?
N-[(2S,8S)-8-(benzylsulfonylamino)-4,6-difluoro-3,5,7-trioxo-1,9-diphenylnonan-2-yl]-1-phenylmethanesulfonamide has a molecular weight of 696.79 g/mol, XLogP of 3.83, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,8S)-8-(benzylsulfonylamino)-4,6-difluoro-3,5,7-trioxo-1,9-diphenylnonan-2-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 171616798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).