7-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]heptanoic acid

C16H24N2O5S — CID 119227574

IUPAC7-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]heptanoic acid
SMILESCc1cc(C(=O)NCCCCCCC(=O)O)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C16H24N2O5S/c1-11-9-13(10-14(12(11)2)24(17,22)23)16(21)18-8-6-4-3-5-7-15(19)20/h9-10H,3-8H2,1-2H3,(H,18,21)(H,19,20)(H2,17,22,23)
InChIKeyMUBGLUHZNMAKOR-UHFFFAOYSA-N
MW356.44 g/mol
LogP1.72
Rot. Bonds9

About 7-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]heptanoic acid

7-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]heptanoic acid (PubChem CID 119227574) has the molecular formula C16H24N2O5S and a molecular weight of 356.44 g/mol. Its IUPAC name is 7-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]heptanoic acid
PubChem CID119227574
Molecular FormulaC16H24N2O5S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Name7-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]heptanoic acid
SMILESCc1cc(C(=O)NCCCCCCC(=O)O)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C16H24N2O5S/c1-11-9-13(10-14(12(11)2)24(17,22)23)16(21)18-8-6-4-3-5-7-15(19)20/h9-10H,3-8H2,1-2H3,(H,18,21)(H,19,20)(H2,17,22,23)
InChIKeyMUBGLUHZNMAKOR-UHFFFAOYSA-N
XLogP1.72
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]pentanoic acid
CID 119235149
3-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]propanoic acid
CID 119177471
N-ethyl-3,4-dimethyl-5-sulfamoylbenzamide
CID 47109334
6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
CID 71378278
3-bromo-N-hexyl-4-methyl-5-sulfamoylbenzamide
CID 81479870
3-bromo-4-methyl-N-pentyl-5-sulfamoylbenzamide
CID 81488626
7-[(4-ethyl-3-methylsulfonylbenzoyl)amino]heptanoic acid
CID 120524109
5-[(5-sulfamoylthiophene-3-carbonyl)amino]pentanoic acid
CID 119235236
3,4-dimethyl-5-(methylsulfamoyl)-N-pentylbenzamide
CID 17476236
6-[(3-chloro-4-methylbenzoyl)amino]hexanoic acid
CID 55161013
6-[(3-fluoro-4-methylbenzoyl)amino]hexanoic acid
CID 16787400
N-tert-butyl-3,4-dimethyl-5-sulfamoylbenzamide
CID 60656146

Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]heptanoic acid?
The IUPAC name of 7-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]heptanoic acid (CID 119227574) is 7-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]heptanoic acid.
What is the SMILES notation for 7-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]heptanoic acid?
The canonical SMILES for 7-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]heptanoic acid is Cc1cc(C(=O)NCCCCCCC(=O)O)cc(S(N)(=O)=O)c1C.
What is the InChIKey of 7-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]heptanoic acid?
The InChIKey is MUBGLUHZNMAKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5S/c1-11-9-13(10-14(12(11)2)24(17,22)23)16(21)18-8-6-4-3-5-7-15(19)20/h9-10H,3-8H2,1-2H3,(H,18,21)(H,19,20)(H2,17,22,23).
What are the key properties of 7-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]heptanoic acid?
7-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]heptanoic acid has a molecular weight of 356.44 g/mol, XLogP of 1.72, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]heptanoic acid is sourced from PubChem (CID 119227574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).