(E)-3-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid

C12H15N3O5S — CID 83112109

IUPAC(E)-3-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid
SMILESNC(=O)NCCNS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C12H15N3O5S/c13-12(18)14-7-8-15-21(19,20)10-4-1-9(2-5-10)3-6-11(16)17/h1-6,15H,7-8H2,(H,16,17)(H3,13,14,18)/b6-3+
InChIKeyAUXJJSZJZKXMFQ-ZZXKWVIFSA-N
MW313.34 g/mol
LogP-0.27
Rot. Bonds7

About (E)-3-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid

(E)-3-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 83112109) has the molecular formula C12H15N3O5S and a molecular weight of 313.34 g/mol. Its IUPAC name is (E)-3-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid
PubChem CID83112109
Molecular FormulaC12H15N3O5S
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC Name(E)-3-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid
SMILESNC(=O)NCCNS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C12H15N3O5S/c13-12(18)14-7-8-15-21(19,20)10-4-1-9(2-5-10)3-6-11(16)17/h1-6,15H,7-8H2,(H,16,17)(H3,13,14,18)/b6-3+
InChIKeyAUXJJSZJZKXMFQ-ZZXKWVIFSA-N
XLogP-0.27
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
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

3-[4-(cyanomethylsulfamoyl)phenyl]prop-2-enoic acid
CID 60707798
2-[(4-fluorophenyl)sulfonylamino]ethylurea
CID 78994332
(E)-3-[4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid
CID 115405541
2-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]acetic acid
CID 83116835
(E)-3-[4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 115358296
3-[4-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 77114458
(E)-3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]prop-2-enoic acid
CID 103460325
3-[3-(2-acetamidoethylsulfamoyl)phenyl]prop-2-enoic acid
CID 76907873
2-[[4-(bromomethyl)phenyl]sulfonylamino]ethylurea
CID 83115023
(E)-3-[4-(2-methoxypropylsulfamoyl)phenyl]prop-2-enoic acid
CID 102695662
3-[3-[(3-amino-3-oxopropyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907979
4-[2-(carbamoylamino)ethylsulfamoyl]-2-chlorobenzoic acid
CID 107090234

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid (CID 83112109) is (E)-3-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid is NC(=O)NCCNS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is AUXJJSZJZKXMFQ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H15N3O5S/c13-12(18)14-7-8-15-21(19,20)10-4-1-9(2-5-10)3-6-11(16)17/h1-6,15H,7-8H2,(H,16,17)(H3,13,14,18)/b6-3+.
What are the key properties of (E)-3-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 313.34 g/mol, XLogP of -0.27, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 83112109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).