(E,2R,5S)-N,2-dimethyl-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enamide

C24H32N2O4S — CID 101001603

IUPAC(E,2R,5S)-N,2-dimethyl-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enamide
SMILESCNC(=O)[C@H](C)/C=C/[C@@H](COCc1ccccc1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C24H32N2O4S/c1-17-13-19(3)23(20(4)14-17)31(28,29)26-22(12-11-18(2)24(27)25-5)16-30-15-21-9-7-6-8-10-21/h6-14,18,22,26H,15-16H2,1-5H3,(H,25,27)/b12-11+/t18-,22+/m1/s1
InChIKeyOVEAOABPKUKOHK-RUUIYCEZSA-N
MW444.60 g/mol
LogP3.41
Rot. Bonds10

About (E,2R,5S)-N,2-dimethyl-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enamide

(E,2R,5S)-N,2-dimethyl-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enamide (PubChem CID 101001603) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is (E,2R,5S)-N,2-dimethyl-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enamide.

Molecular Properties

Compound Name(E,2R,5S)-N,2-dimethyl-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enamide
PubChem CID101001603
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Name(E,2R,5S)-N,2-dimethyl-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enamide
SMILESCNC(=O)[C@H](C)/C=C/[C@@H](COCc1ccccc1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C24H32N2O4S/c1-17-13-19(3)23(20(4)14-17)31(28,29)26-22(12-11-18(2)24(27)25-5)16-30-15-21-9-7-6-8-10-21/h6-14,18,22,26H,15-16H2,1-5H3,(H,25,27)/b12-11+/t18-,22+/m1/s1
InChIKeyOVEAOABPKUKOHK-RUUIYCEZSA-N
XLogP3.41
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,2R,5S)-N,2-dimethyl-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enamide with MolForge

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Related Compounds

methyl (E,4S,5S)-4-hydroxy-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-2-enoate
CID 10837149
tert-butyl (E,2S,5S)-6-phenyl-2-propan-2-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enoate
CID 10791085
2,4,6-trimethyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 101115397
N-(2-phenylethyl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 43890199
(2S)-N-[(2R)-1-methoxypropan-2-yl]-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 28537871
2,4,6-trimethyl-N-phenylmethoxybenzenesulfonamide
CID 60681294
(2R)-3-(benzylamino)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 45270951
2,4,6-trimethyl-N-[(2S)-1-phenylpenta-3,4-dien-2-yl]benzenesulfonamide
CID 11302281
(2S)-N-benzyl-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 92646044
(2R)-N-[(2S)-butan-2-yl]-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 92646021
(2S)-N-(4-acetamidophenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 28537725
(2R)-N-tert-butyl-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 92646025

Frequently Asked Questions

What is the IUPAC name of (E,2R,5S)-N,2-dimethyl-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enamide?
The IUPAC name of (E,2R,5S)-N,2-dimethyl-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enamide (CID 101001603) is (E,2R,5S)-N,2-dimethyl-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enamide.
What is the SMILES notation for (E,2R,5S)-N,2-dimethyl-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enamide?
The canonical SMILES for (E,2R,5S)-N,2-dimethyl-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enamide is CNC(=O)[C@H](C)/C=C/[C@@H](COCc1ccccc1)NS(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of (E,2R,5S)-N,2-dimethyl-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enamide?
The InChIKey is OVEAOABPKUKOHK-RUUIYCEZSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-17-13-19(3)23(20(4)14-17)31(28,29)26-22(12-11-18(2)24(27)25-5)16-30-15-21-9-7-6-8-10-21/h6-14,18,22,26H,15-16H2,1-5H3,(H,25,27)/b12-11+/t18-,22+/m1/s1.
What are the key properties of (E,2R,5S)-N,2-dimethyl-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enamide?
(E,2R,5S)-N,2-dimethyl-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enamide has a molecular weight of 444.60 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,5S)-N,2-dimethyl-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enamide is sourced from PubChem (CID 101001603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).