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

C15H14N2O6S2 — CID 3530027

IUPAC3-[3-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESNS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(C=CC(=O)O)c2)cc1
InChIInChI=1S/C15H14N2O6S2/c16-24(20,21)13-7-5-12(6-8-13)17-25(22,23)14-3-1-2-11(10-14)4-9-15(18)19/h1-10,17H,(H,18,19)(H2,16,20,21)
InChIKeyRFPRWDPPMAVNSO-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.23
Rot. Bonds6

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

3-[3-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 3530027) has the molecular formula C15H14N2O6S2 and a molecular weight of 382.42 g/mol. Its IUPAC name is 3-[3-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
PubChem CID3530027
Molecular FormulaC15H14N2O6S2
Molecular Weight382.42 g/mol
Exact Mass382.03
IUPAC Name3-[3-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESNS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(C=CC(=O)O)c2)cc1
InChIInChI=1S/C15H14N2O6S2/c16-24(20,21)13-7-5-12(6-8-13)17-25(22,23)14-3-1-2-11(10-14)4-9-15(18)19/h1-10,17H,(H,18,19)(H2,16,20,21)
InChIKeyRFPRWDPPMAVNSO-UHFFFAOYSA-N
XLogP1.23
TPSA143.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[(4-chlorophenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 20780415
(E)-3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 22492405
3-[3-[[4-(difluoromethoxy)phenyl]sulfamoyl]phenyl]prop-2-enoic acid
CID 67019652
3-[3-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 67019506
3-acetyl-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 26951365
3-[3-(propan-2-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 54971829
(E)-3-[3-(sulfamoylamino)phenyl]prop-2-enoic acid
CID 114959003
methyl 3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 67019511
3-[4-[(4-phenylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 4844260
3-[4-[(4-phenylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 67019636
(E)-3-[3-(cyclobutylsulfamoyl)phenyl]prop-2-enoic acid
CID 55066889
methyl (E)-3-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 20780474

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoic acid (CID 3530027) is 3-[3-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoic acid is NS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(C=CC(=O)O)c2)cc1.
What is the InChIKey of 3-[3-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is RFPRWDPPMAVNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6S2/c16-24(20,21)13-7-5-12(6-8-13)17-25(22,23)14-3-1-2-11(10-14)4-9-15(18)19/h1-10,17H,(H,18,19)(H2,16,20,21).
What are the key properties of 3-[3-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
3-[3-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 382.42 g/mol, XLogP of 1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 3530027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).