3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]hex-5-enoic acid

C16H21NO4S — CID 91045569

IUPAC3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]hex-5-enoic acid
SMILESC=CCC(CC(=O)O)N(CC=C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO4S/c1-4-6-14(12-16(18)19)17(11-5-2)22(20,21)15-9-7-13(3)8-10-15/h4-5,7-10,14H,1-2,6,11-12H2,3H3,(H,18,19)
InChIKeyAZACFVHHVCIXHG-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.59
Rot. Bonds9

About 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]hex-5-enoic acid

3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]hex-5-enoic acid (PubChem CID 91045569) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]hex-5-enoic acid.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]hex-5-enoic acid
PubChem CID91045569
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]hex-5-enoic acid
SMILESC=CCC(CC(=O)O)N(CC=C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO4S/c1-4-6-14(12-16(18)19)17(11-5-2)22(20,21)15-9-7-13(3)8-10-15/h4-5,7-10,14H,1-2,6,11-12H2,3H3,(H,18,19)
InChIKeyAZACFVHHVCIXHG-UHFFFAOYSA-N
XLogP2.59
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-((4-Methylphenyl)sulfonyl)piperidine-2-carboxylic acid
CID 2928142
Tosyl-D-Proline
CID 445504
1-(Toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid
CID 563461
Nsc339916
CID 334514
1-((4-Methylphenyl)sulfonyl)-4-piperidinecarboxylic acid
CID 737840
1-(4-Methylbenzenesulfonyl)piperidine-3-carboxylic acid
CID 2769960
(2S)-1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid
CID 691957
3,3'-(Tosylazanediyl)dipropanoic acid
CID 79524
4-Methyl-2-(4-methylbenzenesulfonamido)pentanoic acid
CID 240083
3-[4-(4-Butan-2-ylphenyl)sulfonyl-1-piperazinyl]butanoic acid
CID 4833565
3-[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]butanoic acid
CID 3708238
2-[(4-Methylphenyl)sulfonylamino]pentanoic acid
CID 2834096

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]hex-5-enoic acid?
The IUPAC name of 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]hex-5-enoic acid (CID 91045569) is 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]hex-5-enoic acid.
What is the SMILES notation for 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]hex-5-enoic acid?
The canonical SMILES for 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]hex-5-enoic acid is C=CCC(CC(=O)O)N(CC=C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]hex-5-enoic acid?
The InChIKey is AZACFVHHVCIXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-4-6-14(12-16(18)19)17(11-5-2)22(20,21)15-9-7-13(3)8-10-15/h4-5,7-10,14H,1-2,6,11-12H2,3H3,(H,18,19).
What are the key properties of 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]hex-5-enoic acid?
3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]hex-5-enoic acid has a molecular weight of 323.41 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]hex-5-enoic acid is sourced from PubChem (CID 91045569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).