3,5-dimethyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]hex-4-enoic acid

C21H25NO4S — CID 59943608

IUPAC3,5-dimethyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]hex-4-enoic acid
SMILESCC(C)=CC(C)C(NS(=O)(=O)c1ccc(-c2ccc(C)cc2)cc1)C(=O)O
InChIInChI=1S/C21H25NO4S/c1-14(2)13-16(4)20(21(23)24)22-27(25,26)19-11-9-18(10-12-19)17-7-5-15(3)6-8-17/h5-13,16,20,22H,1-4H3,(H,23,24)
InChIKeyXADSAVZLCPBXFN-UHFFFAOYSA-N
MW387.50 g/mol
LogP4.00
Rot. Bonds7

About 3,5-dimethyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]hex-4-enoic acid

3,5-dimethyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]hex-4-enoic acid (PubChem CID 59943608) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is 3,5-dimethyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]hex-4-enoic acid.

Molecular Properties

Compound Name3,5-dimethyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]hex-4-enoic acid
PubChem CID59943608
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name3,5-dimethyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]hex-4-enoic acid
SMILESCC(C)=CC(C)C(NS(=O)(=O)c1ccc(-c2ccc(C)cc2)cc1)C(=O)O
InChIInChI=1S/C21H25NO4S/c1-14(2)13-16(4)20(21(23)24)22-27(25,26)19-11-9-18(10-12-19)17-7-5-15(3)6-8-17/h5-13,16,20,22H,1-4H3,(H,23,24)
InChIKeyXADSAVZLCPBXFN-UHFFFAOYSA-N
XLogP4.00
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
(2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanedioic acid
CID 102211028
3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]butanoic acid
CID 70246349
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441
(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-phenylphenyl)pentanamide
CID 126005006
benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 22215096
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
(2R,3S)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 10991221
2-[[4-[4-(aminomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 18914699
(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
CID 10833497
(2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]butanamide
CID 25496727
propan-2-yl 3-methyl-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate
CID 101107926

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]hex-4-enoic acid?
The IUPAC name of 3,5-dimethyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]hex-4-enoic acid (CID 59943608) is 3,5-dimethyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]hex-4-enoic acid.
What is the SMILES notation for 3,5-dimethyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]hex-4-enoic acid?
The canonical SMILES for 3,5-dimethyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]hex-4-enoic acid is CC(C)=CC(C)C(NS(=O)(=O)c1ccc(-c2ccc(C)cc2)cc1)C(=O)O.
What is the InChIKey of 3,5-dimethyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]hex-4-enoic acid?
The InChIKey is XADSAVZLCPBXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-14(2)13-16(4)20(21(23)24)22-27(25,26)19-11-9-18(10-12-19)17-7-5-15(3)6-8-17/h5-13,16,20,22H,1-4H3,(H,23,24).
What are the key properties of 3,5-dimethyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]hex-4-enoic acid?
3,5-dimethyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]hex-4-enoic acid has a molecular weight of 387.50 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]hex-4-enoic acid is sourced from PubChem (CID 59943608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).