2-[[4-[3-ethyl-4-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]phenyl]methyl]butanoic acid

C23H29NO5S — CID 87253117

IUPAC2-[[4-[3-ethyl-4-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]phenyl]methyl]butanoic acid
SMILESCCc1cc(-c2ccc(CC(CC)C(=O)O)cc2)ccc1S(=O)(=O)N(C)CC1CO1
InChIInChI=1S/C23H29NO5S/c1-4-17-13-20(10-11-22(17)30(27,28)24(3)14-21-15-29-21)19-8-6-16(7-9-19)12-18(5-2)23(25)26/h6-11,13,18,21H,4-5,12,14-15H2,1-3H3,(H,25,26)
InChIKeyLZBWNEFWNZANPP-UHFFFAOYSA-N
MW431.55 g/mol
LogP3.59
Rot. Bonds10

About 2-[[4-[3-ethyl-4-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]phenyl]methyl]butanoic acid

2-[[4-[3-ethyl-4-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]phenyl]methyl]butanoic acid (PubChem CID 87253117) has the molecular formula C23H29NO5S and a molecular weight of 431.55 g/mol. Its IUPAC name is 2-[[4-[3-ethyl-4-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-[3-ethyl-4-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]phenyl]methyl]butanoic acid
PubChem CID87253117
Molecular FormulaC23H29NO5S
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Name2-[[4-[3-ethyl-4-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]phenyl]methyl]butanoic acid
SMILESCCc1cc(-c2ccc(CC(CC)C(=O)O)cc2)ccc1S(=O)(=O)N(C)CC1CO1
InChIInChI=1S/C23H29NO5S/c1-4-17-13-20(10-11-22(17)30(27,28)24(3)14-21-15-29-21)19-8-6-16(7-9-19)12-18(5-2)23(25)26/h6-11,13,18,21H,4-5,12,14-15H2,1-3H3,(H,25,26)
InChIKeyLZBWNEFWNZANPP-UHFFFAOYSA-N
XLogP3.59
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoate
CID 59162050
methyl 3-[4-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoate
CID 59162416
Methyl 3-[3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoate
CID 72234776
Methyl 3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoate
CID 72234853
(3S)-3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]hexanoic acid
CID 87253106
2-Ethyl-3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid
CID 87253107
(2S)-2-ethyl-3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid
CID 87253108
(3S)-3-[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]pentanoic acid
CID 87253113
2-[[3-Fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]methyl]butanoic acid
CID 87253114
(2S)-2-[[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]methyl]butanoic acid
CID 87253115
(3S)-3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]butanoic acid
CID 87253140
2-Methyl-3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 87253141

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-ethyl-4-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[4-[3-ethyl-4-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]phenyl]methyl]butanoic acid (CID 87253117) is 2-[[4-[3-ethyl-4-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[4-[3-ethyl-4-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[4-[3-ethyl-4-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]phenyl]methyl]butanoic acid is CCc1cc(-c2ccc(CC(CC)C(=O)O)cc2)ccc1S(=O)(=O)N(C)CC1CO1.
What is the InChIKey of 2-[[4-[3-ethyl-4-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]phenyl]methyl]butanoic acid?
The InChIKey is LZBWNEFWNZANPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5S/c1-4-17-13-20(10-11-22(17)30(27,28)24(3)14-21-15-29-21)19-8-6-16(7-9-19)12-18(5-2)23(25)26/h6-11,13,18,21H,4-5,12,14-15H2,1-3H3,(H,25,26).
What are the key properties of 2-[[4-[3-ethyl-4-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]phenyl]methyl]butanoic acid?
2-[[4-[3-ethyl-4-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]phenyl]methyl]butanoic acid has a molecular weight of 431.55 g/mol, XLogP of 3.59, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-ethyl-4-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]phenyl]methyl]butanoic acid is sourced from PubChem (CID 87253117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).