(E)-3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoic acid

C16H15NO4S — CID 22492405

IUPAC(E)-3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESCc1ccc(NS(=O)(=O)c2cccc(/C=C/C(=O)O)c2)cc1
InChIInChI=1S/C16H15NO4S/c1-12-5-8-14(9-6-12)17-22(20,21)15-4-2-3-13(11-15)7-10-16(18)19/h2-11,17H,1H3,(H,18,19)/b10-7+
InChIKeyGOTNLHCGQBZYAM-JXMROGBWSA-N
MW317.37 g/mol
LogP2.89
Rot. Bonds5

About (E)-3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoic acid

(E)-3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 22492405) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is (E)-3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
PubChem CID22492405
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name(E)-3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESCc1ccc(NS(=O)(=O)c2cccc(/C=C/C(=O)O)c2)cc1
InChIInChI=1S/C16H15NO4S/c1-12-5-8-14(9-6-12)17-22(20,21)15-4-2-3-13(11-15)7-10-16(18)19/h2-11,17H,1H3,(H,18,19)/b10-7+
InChIKeyGOTNLHCGQBZYAM-JXMROGBWSA-N
XLogP2.89
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 67019511
(E)-3-[3-[(4-chlorophenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 20780415
3-[3-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 3530027
3-[3-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 67019506
3-[3-[[4-(difluoromethoxy)phenyl]sulfamoyl]phenyl]prop-2-enoic acid
CID 67019652
3-[3-(propan-2-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 54971829
3-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 834756
methyl (E)-3-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 20780474
3-[3-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907155
(E)-3-(3-chlorophenyl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enamide
CID 1220149
3-[4-[(4-phenylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 4844260
3-[4-[(4-phenylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 67019636

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoic acid (CID 22492405) is (E)-3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoic acid is Cc1ccc(NS(=O)(=O)c2cccc(/C=C/C(=O)O)c2)cc1.
What is the InChIKey of (E)-3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is GOTNLHCGQBZYAM-JXMROGBWSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-12-5-8-14(9-6-12)17-22(20,21)15-4-2-3-13(11-15)7-10-16(18)19/h2-11,17H,1H3,(H,18,19)/b10-7+.
What are the key properties of (E)-3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 317.37 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 22492405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).