methyl (2S)-2-[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]sulfamoyl]-2-methylpent-4-enoate

C23H29NO5S — CID 157182119

IUPACmethyl (2S)-2-[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]sulfamoyl]-2-methylpent-4-enoate
SMILESC=CC[C@@](C)(C(=O)OC)S(=O)(=O)N(Cc1ccc(C)cc1)Cc1ccc(OC)cc1
InChIInChI=1S/C23H29NO5S/c1-6-15-23(3,22(25)29-5)30(26,27)24(16-19-9-7-18(2)8-10-19)17-20-11-13-21(28-4)14-12-20/h6-14H,1,15-17H2,2-5H3/t23-/m0/s1
InChIKeyNXJQEFPJSAYQDZ-QHCPKHFHSA-N
MW431.55 g/mol
LogP3.84
Rot. Bonds10

About methyl (2S)-2-[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]sulfamoyl]-2-methylpent-4-enoate

methyl (2S)-2-[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]sulfamoyl]-2-methylpent-4-enoate (PubChem CID 157182119) has the molecular formula C23H29NO5S and a molecular weight of 431.55 g/mol. Its IUPAC name is methyl (2S)-2-[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]sulfamoyl]-2-methylpent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]sulfamoyl]-2-methylpent-4-enoate
PubChem CID157182119
Molecular FormulaC23H29NO5S
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Namemethyl (2S)-2-[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]sulfamoyl]-2-methylpent-4-enoate
SMILESC=CC[C@@](C)(C(=O)OC)S(=O)(=O)N(Cc1ccc(C)cc1)Cc1ccc(OC)cc1
InChIInChI=1S/C23H29NO5S/c1-6-15-23(3,22(25)29-5)30(26,27)24(16-19-9-7-18(2)8-10-19)17-20-11-13-21(28-4)14-12-20/h6-14H,1,15-17H2,2-5H3/t23-/m0/s1
InChIKeyNXJQEFPJSAYQDZ-QHCPKHFHSA-N
XLogP3.84
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpent-4-ene-2-sulfonamide
CID 162456454
methyl (2R)-2-[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]sulfamoyl]pent-4-enoate;methyl (2S)-2-[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]sulfamoyl]pent-4-enoate
CID 158126674
(4R)-4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-methyloct-7-enoic acid
CID 145359163
(2S)-N,N-bis[(4-methoxyphenyl)methyl]pent-4-ene-2-sulfonamide
CID 118903716
(2R)-1-methoxy-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]pent-4-ene-2-sulfonamide;(2S)-1-methoxy-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]pent-4-ene-2-sulfonamide
CID 159970281
(1R,2R)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpent-4-ene-1-sulfonamide
CID 118910363
(5S)-N,N-bis[(4-methoxyphenyl)methyl]-5-methylnon-1-ene-5-sulfonamide;(5R)-N,N-bis[(4-methoxyphenyl)methyl]-5-methylnon-1-ene-5-sulfonamide
CID 159979062
2-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-2-methylhept-6-ene-3-sulfonamide
CID 130367829
N-tert-butyl-2-[(4-methoxyphenyl)methyl-methylsulfonylamino]acetamide
CID 113151280
(4R)-2-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-2-methyloct-7-ene-4-sulfonamide
CID 130367372
2,2,2-tribromo-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide
CID 10527770
N-tert-butyl-4-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 35214292

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]sulfamoyl]-2-methylpent-4-enoate?
The IUPAC name of methyl (2S)-2-[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]sulfamoyl]-2-methylpent-4-enoate (CID 157182119) is methyl (2S)-2-[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]sulfamoyl]-2-methylpent-4-enoate.
What is the SMILES notation for methyl (2S)-2-[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]sulfamoyl]-2-methylpent-4-enoate?
The canonical SMILES for methyl (2S)-2-[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]sulfamoyl]-2-methylpent-4-enoate is C=CC[C@@](C)(C(=O)OC)S(=O)(=O)N(Cc1ccc(C)cc1)Cc1ccc(OC)cc1.
What is the InChIKey of methyl (2S)-2-[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]sulfamoyl]-2-methylpent-4-enoate?
The InChIKey is NXJQEFPJSAYQDZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H29NO5S/c1-6-15-23(3,22(25)29-5)30(26,27)24(16-19-9-7-18(2)8-10-19)17-20-11-13-21(28-4)14-12-20/h6-14H,1,15-17H2,2-5H3/t23-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]sulfamoyl]-2-methylpent-4-enoate?
methyl (2S)-2-[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]sulfamoyl]-2-methylpent-4-enoate has a molecular weight of 431.55 g/mol, XLogP of 3.84, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]sulfamoyl]-2-methylpent-4-enoate is sourced from PubChem (CID 157182119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).