3-[3-[(3-amino-3-oxopropyl)sulfamoyl]phenyl]prop-2-enoic acid

C12H14N2O5S — CID 76907979

IUPAC3-[3-[(3-amino-3-oxopropyl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESNC(=O)CCNS(=O)(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C12H14N2O5S/c13-11(15)6-7-14-20(18,19)10-3-1-2-9(8-10)4-5-12(16)17/h1-5,8,14H,6-7H2,(H2,13,15)(H,16,17)
InChIKeyWYXQFNLTLWXVDD-UHFFFAOYSA-N
MW298.32 g/mol
LogP-0.06
Rot. Bonds7

About 3-[3-[(3-amino-3-oxopropyl)sulfamoyl]phenyl]prop-2-enoic acid

3-[3-[(3-amino-3-oxopropyl)sulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 76907979) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 3-[3-[(3-amino-3-oxopropyl)sulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(3-amino-3-oxopropyl)sulfamoyl]phenyl]prop-2-enoic acid
PubChem CID76907979
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name3-[3-[(3-amino-3-oxopropyl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESNC(=O)CCNS(=O)(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C12H14N2O5S/c13-11(15)6-7-14-20(18,19)10-3-1-2-9(8-10)4-5-12(16)17/h1-5,8,14H,6-7H2,(H2,13,15)(H,16,17)
InChIKeyWYXQFNLTLWXVDD-UHFFFAOYSA-N
XLogP-0.06
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[[3-(methylamino)-3-oxopropyl]sulfamoyl]phenyl]prop-2-enoic acid
CID 76927143
(E)-3-[3-(2-phenylethylsulfamoyl)phenyl]prop-2-enoic acid
CID 22492494
3-[3-(2-acetamidoethylsulfamoyl)phenyl]prop-2-enoic acid
CID 76907873
3-[3-(benzylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019640
3-[3-[2-[ethyl(methyl)amino]ethylsulfamoyl]phenyl]prop-2-enoic acid
CID 76947502
3-[3-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019525
(E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]phenyl]prop-2-enoic acid
CID 67019612
3-[(3-bromophenyl)sulfonylamino]propanamide
CID 60639037
3-[3-(propan-2-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 54971829
3-[3-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 3530027
3-[(3-propanoylphenyl)sulfonylamino]propanamide
CID 60873632
3-[3-(benzhydrylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019562

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-amino-3-oxopropyl)sulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(3-amino-3-oxopropyl)sulfamoyl]phenyl]prop-2-enoic acid (CID 76907979) is 3-[3-[(3-amino-3-oxopropyl)sulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(3-amino-3-oxopropyl)sulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(3-amino-3-oxopropyl)sulfamoyl]phenyl]prop-2-enoic acid is NC(=O)CCNS(=O)(=O)c1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[(3-amino-3-oxopropyl)sulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is WYXQFNLTLWXVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c13-11(15)6-7-14-20(18,19)10-3-1-2-9(8-10)4-5-12(16)17/h1-5,8,14H,6-7H2,(H2,13,15)(H,16,17).
What are the key properties of 3-[3-[(3-amino-3-oxopropyl)sulfamoyl]phenyl]prop-2-enoic acid?
3-[3-[(3-amino-3-oxopropyl)sulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 298.32 g/mol, XLogP of -0.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-amino-3-oxopropyl)sulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76907979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).