4-[bis(prop-2-enyl)sulfamoyl]benzoic acid

C13H15NO4S — CID 2049576

IUPAC4-[bis(prop-2-enyl)sulfamoyl]benzoic acid
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H15NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h3-8H,1-2,9-10H2,(H,15,16)
InChIKeyQPLMVYWZDNBOJU-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.75
Rot. Bonds7

About 4-[bis(prop-2-enyl)sulfamoyl]benzoic acid

4-[bis(prop-2-enyl)sulfamoyl]benzoic acid (PubChem CID 2049576) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 4-[bis(prop-2-enyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[bis(prop-2-enyl)sulfamoyl]benzoic acid
PubChem CID2049576
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name4-[bis(prop-2-enyl)sulfamoyl]benzoic acid
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H15NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h3-8H,1-2,9-10H2,(H,15,16)
InChIKeyQPLMVYWZDNBOJU-UHFFFAOYSA-N
XLogP1.75
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(prop-2-enyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 3370801
2-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]acetic acid
CID 43440466
4-[bis(prop-2-enyl)sulfamoylmethyl]benzoic acid
CID 43362563
4-[4-[bis(prop-2-enyl)sulfamoyl]anilino]-4-oxobut-2-enoic acid
CID 4778328
N,N-bis(prop-2-enyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154273
4-(dipropylsulfamoyl)benzoic acid;styrene
CID 70464418
N,N'-bis[4-[bis(prop-2-enyl)sulfamoyl]phenyl]nonanediamide
CID 4924122
2-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid
CID 79261866
4-[(E)-prop-1-enyl]-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 167259008
2-[(4-acetylphenyl)sulfonyl-prop-2-enylamino]-N-phenylacetamide
CID 17443852
3-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]propanoic acid
CID 82326536
4-isocyanato-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 11334929

Frequently Asked Questions

What is the IUPAC name of 4-[bis(prop-2-enyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[bis(prop-2-enyl)sulfamoyl]benzoic acid (CID 2049576) is 4-[bis(prop-2-enyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[bis(prop-2-enyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[bis(prop-2-enyl)sulfamoyl]benzoic acid is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[bis(prop-2-enyl)sulfamoyl]benzoic acid?
The InChIKey is QPLMVYWZDNBOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h3-8H,1-2,9-10H2,(H,15,16).
What are the key properties of 4-[bis(prop-2-enyl)sulfamoyl]benzoic acid?
4-[bis(prop-2-enyl)sulfamoyl]benzoic acid has a molecular weight of 281.33 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(prop-2-enyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 2049576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).