2,3,4,6-tetramethyl-5-[3-(prop-2-enoylamino)propyl]benzenesulfonic acid

C16H23NO4S — CID 174953810

IUPAC2,3,4,6-tetramethyl-5-[3-(prop-2-enoylamino)propyl]benzenesulfonic acid
SMILESC=CC(=O)NCCCc1c(C)c(C)c(C)c(S(=O)(=O)O)c1C
InChIInChI=1S/C16H23NO4S/c1-6-15(18)17-9-7-8-14-11(3)10(2)12(4)16(13(14)5)22(19,20)21/h6H,1,7-9H2,2-5H3,(H,17,18)(H,19,20,21)
InChIKeyCRCFRYKBIGKKPK-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.40
Rot. Bonds6

About 2,3,4,6-tetramethyl-5-[3-(prop-2-enoylamino)propyl]benzenesulfonic acid

2,3,4,6-tetramethyl-5-[3-(prop-2-enoylamino)propyl]benzenesulfonic acid (PubChem CID 174953810) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is 2,3,4,6-tetramethyl-5-[3-(prop-2-enoylamino)propyl]benzenesulfonic acid.

Molecular Properties

Compound Name2,3,4,6-tetramethyl-5-[3-(prop-2-enoylamino)propyl]benzenesulfonic acid
PubChem CID174953810
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name2,3,4,6-tetramethyl-5-[3-(prop-2-enoylamino)propyl]benzenesulfonic acid
SMILESC=CC(=O)NCCCc1c(C)c(C)c(C)c(S(=O)(=O)O)c1C
InChIInChI=1S/C16H23NO4S/c1-6-15(18)17-9-7-8-14-11(3)10(2)12(4)16(13(14)5)22(19,20)21/h6H,1,7-9H2,2-5H3,(H,17,18)(H,19,20,21)
InChIKeyCRCFRYKBIGKKPK-UHFFFAOYSA-N
XLogP2.40
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
azane;2,3,4,6-tetramethyl-5-[3-(2-methylprop-2-enoylamino)oxypropyl]benzenesulfonic acid
CID 174574426
N-[4-(propylamino)butyl]prop-2-enamide
CID 87503940
8-(prop-2-enoylamino)octane-1-sulfonic acid
CID 21454264
4-(prop-2-enoylamino)butylsulfonylsulfamic acid
CID 174995939
N-heptadecylprop-2-enamide
CID 20727742
6-(prop-2-enoylamino)hexane-2-sulfonic acid
CID 87770315
2-dodecyl-3-methyl-4-[2-methyl-5-(prop-2-enoylamino)pentan-2-yl]benzenesulfonic acid
CID 141368107
N-[3-(hexylamino)propyl]prop-2-enamide
CID 87503959
N-butylprop-2-enamide;hydrofluoride
CID 174533496
carbonic acid;N-hexylprop-2-enamide
CID 22445987

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6-tetramethyl-5-[3-(prop-2-enoylamino)propyl]benzenesulfonic acid?
The IUPAC name of 2,3,4,6-tetramethyl-5-[3-(prop-2-enoylamino)propyl]benzenesulfonic acid (CID 174953810) is 2,3,4,6-tetramethyl-5-[3-(prop-2-enoylamino)propyl]benzenesulfonic acid.
What is the SMILES notation for 2,3,4,6-tetramethyl-5-[3-(prop-2-enoylamino)propyl]benzenesulfonic acid?
The canonical SMILES for 2,3,4,6-tetramethyl-5-[3-(prop-2-enoylamino)propyl]benzenesulfonic acid is C=CC(=O)NCCCc1c(C)c(C)c(C)c(S(=O)(=O)O)c1C.
What is the InChIKey of 2,3,4,6-tetramethyl-5-[3-(prop-2-enoylamino)propyl]benzenesulfonic acid?
The InChIKey is CRCFRYKBIGKKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-6-15(18)17-9-7-8-14-11(3)10(2)12(4)16(13(14)5)22(19,20)21/h6H,1,7-9H2,2-5H3,(H,17,18)(H,19,20,21).
What are the key properties of 2,3,4,6-tetramethyl-5-[3-(prop-2-enoylamino)propyl]benzenesulfonic acid?
2,3,4,6-tetramethyl-5-[3-(prop-2-enoylamino)propyl]benzenesulfonic acid has a molecular weight of 325.43 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6-tetramethyl-5-[3-(prop-2-enoylamino)propyl]benzenesulfonic acid is sourced from PubChem (CID 174953810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).