4-[3-[4-(methanesulfonamido)phenyl]prop-2-enoylamino]butanoic acid

C14H18N2O5S — CID 91942717

IUPAC4-[3-[4-(methanesulfonamido)phenyl]prop-2-enoylamino]butanoic acid
SMILESCS(=O)(=O)Nc1ccc(C=CC(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C14H18N2O5S/c1-22(20,21)16-12-7-4-11(5-8-12)6-9-13(17)15-10-2-3-14(18)19/h4-9,16H,2-3,10H2,1H3,(H,15,17)(H,18,19)
InChIKeyGUYFLUHBXIQZGE-UHFFFAOYSA-N
MW326.37 g/mol
LogP1.05
Rot. Bonds8

About 4-[3-[4-(methanesulfonamido)phenyl]prop-2-enoylamino]butanoic acid

4-[3-[4-(methanesulfonamido)phenyl]prop-2-enoylamino]butanoic acid (PubChem CID 91942717) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is 4-[3-[4-(methanesulfonamido)phenyl]prop-2-enoylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-[4-(methanesulfonamido)phenyl]prop-2-enoylamino]butanoic acid
PubChem CID91942717
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name4-[3-[4-(methanesulfonamido)phenyl]prop-2-enoylamino]butanoic acid
SMILESCS(=O)(=O)Nc1ccc(C=CC(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C14H18N2O5S/c1-22(20,21)16-12-7-4-11(5-8-12)6-9-13(17)15-10-2-3-14(18)19/h4-9,16H,2-3,10H2,1H3,(H,15,17)(H,18,19)
InChIKeyGUYFLUHBXIQZGE-UHFFFAOYSA-N
XLogP1.05
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 24705756
4-[3-(4-ethoxyphenyl)prop-2-enoylamino]butanoic acid
CID 74868297
N-[3-(2-fluoro-N-methylanilino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 55978085
(E)-N-(4-bromophenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 51333544
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 2097972
4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoic acid
CID 74868291
(E)-3-[4-(methanesulfonamido)phenyl]-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 51333617
N-[4-[(E)-3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]prop-1-enyl]phenyl]methanesulfonamide
CID 35619967
6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 43238449
4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]butanoic acid
CID 131846334
methyl 4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]butanoate
CID 115343650
4-[3-(3-ethoxyphenyl)prop-2-enoylamino]butanoic acid
CID 131846324

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(methanesulfonamido)phenyl]prop-2-enoylamino]butanoic acid?
The IUPAC name of 4-[3-[4-(methanesulfonamido)phenyl]prop-2-enoylamino]butanoic acid (CID 91942717) is 4-[3-[4-(methanesulfonamido)phenyl]prop-2-enoylamino]butanoic acid.
What is the SMILES notation for 4-[3-[4-(methanesulfonamido)phenyl]prop-2-enoylamino]butanoic acid?
The canonical SMILES for 4-[3-[4-(methanesulfonamido)phenyl]prop-2-enoylamino]butanoic acid is CS(=O)(=O)Nc1ccc(C=CC(=O)NCCCC(=O)O)cc1.
What is the InChIKey of 4-[3-[4-(methanesulfonamido)phenyl]prop-2-enoylamino]butanoic acid?
The InChIKey is GUYFLUHBXIQZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-22(20,21)16-12-7-4-11(5-8-12)6-9-13(17)15-10-2-3-14(18)19/h4-9,16H,2-3,10H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 4-[3-[4-(methanesulfonamido)phenyl]prop-2-enoylamino]butanoic acid?
4-[3-[4-(methanesulfonamido)phenyl]prop-2-enoylamino]butanoic acid has a molecular weight of 326.37 g/mol, XLogP of 1.05, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(methanesulfonamido)phenyl]prop-2-enoylamino]butanoic acid is sourced from PubChem (CID 91942717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).