3-[[3-(3-sulfopropylcarbamoyl)benzoyl]amino]propane-1-sulfonic acid

C14H20N2O8S2 — CID 59745137

IUPAC3-[[3-(3-sulfopropylcarbamoyl)benzoyl]amino]propane-1-sulfonic acid
SMILESO=C(NCCCS(=O)(=O)O)c1cccc(C(=O)NCCCS(=O)(=O)O)c1
InChIInChI=1S/C14H20N2O8S2/c17-13(15-6-2-8-25(19,20)21)11-4-1-5-12(10-11)14(18)16-7-3-9-26(22,23)24/h1,4-5,10H,2-3,6-9H2,(H,15,17)(H,16,18)(H,19,20,21)(H,22,23,24)
InChIKeyLWSGUBWDBKDSDC-UHFFFAOYSA-N
MW408.45 g/mol
LogP-0.30
Rot. Bonds10

About 3-[[3-(3-sulfopropylcarbamoyl)benzoyl]amino]propane-1-sulfonic acid

3-[[3-(3-sulfopropylcarbamoyl)benzoyl]amino]propane-1-sulfonic acid (PubChem CID 59745137) has the molecular formula C14H20N2O8S2 and a molecular weight of 408.45 g/mol. Its IUPAC name is 3-[[3-(3-sulfopropylcarbamoyl)benzoyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[3-(3-sulfopropylcarbamoyl)benzoyl]amino]propane-1-sulfonic acid
PubChem CID59745137
Molecular FormulaC14H20N2O8S2
Molecular Weight408.45 g/mol
Exact Mass408.07
IUPAC Name3-[[3-(3-sulfopropylcarbamoyl)benzoyl]amino]propane-1-sulfonic acid
SMILESO=C(NCCCS(=O)(=O)O)c1cccc(C(=O)NCCCS(=O)(=O)O)c1
InChIInChI=1S/C14H20N2O8S2/c17-13(15-6-2-8-25(19,20)21)11-4-1-5-12(10-11)14(18)16-7-3-9-26(22,23)24/h1,4-5,10H,2-3,6-9H2,(H,15,17)(H,16,18)(H,19,20,21)(H,22,23,24)
InChIKeyLWSGUBWDBKDSDC-UHFFFAOYSA-N
XLogP-0.30
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[(3-phenoxybenzoyl)amino]propane-1-sulfonic acid
CID 18948300
2-[(3-hydroxybenzoyl)amino]ethanesulfonic acid
CID 155758744
3-(chloromethyl)-N-(3-methylsulfonylpropyl)benzamide
CID 54904905
3-hydroxy-N-octylbenzamide
CID 115568584
1-N,3-N-bis(2-aminoethyl)benzene-1,3-dicarboxamide
CID 54754655
3-N-(2-methoxyethyl)-1-N-(3-methoxypropyl)benzene-1,3-dicarboxamide
CID 109052487
5-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 62033959
N-(6-iodohexyl)-3-methylsulfonylbenzamide
CID 107848585
3-hydroxy-4-methyl-N-(3-sulfamoylpropyl)benzamide
CID 61132238
3-N-[2-(dimethylamino)ethyl]-1-N-pentylbenzene-1,3-dicarboxamide
CID 109053176
methyl 3-(6-hydroxyhexylcarbamoyl)benzoate
CID 108799701
3-[(2,6-dimethylphenyl)sulfamoyl]-N-pentylbenzamide
CID 109065412

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-sulfopropylcarbamoyl)benzoyl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[3-(3-sulfopropylcarbamoyl)benzoyl]amino]propane-1-sulfonic acid (CID 59745137) is 3-[[3-(3-sulfopropylcarbamoyl)benzoyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[3-(3-sulfopropylcarbamoyl)benzoyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[3-(3-sulfopropylcarbamoyl)benzoyl]amino]propane-1-sulfonic acid is O=C(NCCCS(=O)(=O)O)c1cccc(C(=O)NCCCS(=O)(=O)O)c1.
What is the InChIKey of 3-[[3-(3-sulfopropylcarbamoyl)benzoyl]amino]propane-1-sulfonic acid?
The InChIKey is LWSGUBWDBKDSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O8S2/c17-13(15-6-2-8-25(19,20)21)11-4-1-5-12(10-11)14(18)16-7-3-9-26(22,23)24/h1,4-5,10H,2-3,6-9H2,(H,15,17)(H,16,18)(H,19,20,21)(H,22,23,24).
What are the key properties of 3-[[3-(3-sulfopropylcarbamoyl)benzoyl]amino]propane-1-sulfonic acid?
3-[[3-(3-sulfopropylcarbamoyl)benzoyl]amino]propane-1-sulfonic acid has a molecular weight of 408.45 g/mol, XLogP of -0.30, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-sulfopropylcarbamoyl)benzoyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 59745137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).