4-(2-methylprop-2-enoylamino)benzenesulfonic acid;prop-1-ene

C13H17NO4S — CID 174843507

IUPAC4-(2-methylprop-2-enoylamino)benzenesulfonic acid;prop-1-ene
SMILESC=C(C)C(=O)Nc1ccc(S(=O)(=O)O)cc1.C=CC
InChIInChI=1S/C10H11NO4S.C3H6/c1-7(2)10(12)11-8-3-5-9(6-4-8)16(13,14)15;1-3-2/h3-6H,1H2,2H3,(H,11,12)(H,13,14,15);3H,1H2,2H3
InChIKeyUGGNZZUDMMJMEU-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.64
Rot. Bonds3

About 4-(2-methylprop-2-enoylamino)benzenesulfonic acid;prop-1-ene

4-(2-methylprop-2-enoylamino)benzenesulfonic acid;prop-1-ene (PubChem CID 174843507) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoylamino)benzenesulfonic acid;prop-1-ene.

Molecular Properties

Compound Name4-(2-methylprop-2-enoylamino)benzenesulfonic acid;prop-1-ene
PubChem CID174843507
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name4-(2-methylprop-2-enoylamino)benzenesulfonic acid;prop-1-ene
SMILESC=C(C)C(=O)Nc1ccc(S(=O)(=O)O)cc1.C=CC
InChIInChI=1S/C10H11NO4S.C3H6/c1-7(2)10(12)11-8-3-5-9(6-4-8)16(13,14)15;1-3-2/h3-6H,1H2,2H3,(H,11,12)(H,13,14,15);3H,1H2,2H3
InChIKeyUGGNZZUDMMJMEU-UHFFFAOYSA-N
XLogP2.64
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

[4-(2-methylprop-2-enoylamino)phenyl]sulfonyl-methylsulfonylazanide
CID 101364771
4-acetamidobenzenesulfonic acid chloride
CID 53446633
2-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 18668315
N-(4-ethylsulfanylsulfonylphenyl)-2-methylprop-2-enamide
CID 3633698
2-methyl-N-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 67951859
4-(ethanethioylamino)benzenesulfonic acid
CID 22955667
4-(methylcarbamoylamino)benzenesulfonic acid
CID 58709255
Sodium 4-sulfophenylurea
CID 87590877
N-[4-[4-(4-anilinoanilino)anilino]phenyl]-2-methylprop-2-enamide
CID 102428329
2-methyl-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide
CID 108933208
2-methyl-N-phenylprop-2-enamide;styrene
CID 70398128
4-[[(Z)-2-cyano-3-(prop-2-enylamino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819232

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enoylamino)benzenesulfonic acid;prop-1-ene?
The IUPAC name of 4-(2-methylprop-2-enoylamino)benzenesulfonic acid;prop-1-ene (CID 174843507) is 4-(2-methylprop-2-enoylamino)benzenesulfonic acid;prop-1-ene.
What is the SMILES notation for 4-(2-methylprop-2-enoylamino)benzenesulfonic acid;prop-1-ene?
The canonical SMILES for 4-(2-methylprop-2-enoylamino)benzenesulfonic acid;prop-1-ene is C=C(C)C(=O)Nc1ccc(S(=O)(=O)O)cc1.C=CC.
What is the InChIKey of 4-(2-methylprop-2-enoylamino)benzenesulfonic acid;prop-1-ene?
The InChIKey is UGGNZZUDMMJMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S.C3H6/c1-7(2)10(12)11-8-3-5-9(6-4-8)16(13,14)15;1-3-2/h3-6H,1H2,2H3,(H,11,12)(H,13,14,15);3H,1H2,2H3.
What are the key properties of 4-(2-methylprop-2-enoylamino)benzenesulfonic acid;prop-1-ene?
4-(2-methylprop-2-enoylamino)benzenesulfonic acid;prop-1-ene has a molecular weight of 283.35 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enoylamino)benzenesulfonic acid;prop-1-ene is sourced from PubChem (CID 174843507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).