4-methylpentyl 3-methyl-5-sulfamoylbenzoate

C14H21NO4S — CID 65380672

IUPAC4-methylpentyl 3-methyl-5-sulfamoylbenzoate
SMILESCc1cc(C(=O)OCCCC(C)C)cc(S(N)(=O)=O)c1
InChIInChI=1S/C14H21NO4S/c1-10(2)5-4-6-19-14(16)12-7-11(3)8-13(9-12)20(15,17)18/h7-10H,4-6H2,1-3H3,(H2,15,17,18)
InChIKeyADDZTCYPHHASFZ-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.24
Rot. Bonds6

About 4-methylpentyl 3-methyl-5-sulfamoylbenzoate

4-methylpentyl 3-methyl-5-sulfamoylbenzoate (PubChem CID 65380672) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 4-methylpentyl 3-methyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Name4-methylpentyl 3-methyl-5-sulfamoylbenzoate
PubChem CID65380672
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name4-methylpentyl 3-methyl-5-sulfamoylbenzoate
SMILESCc1cc(C(=O)OCCCC(C)C)cc(S(N)(=O)=O)c1
InChIInChI=1S/C14H21NO4S/c1-10(2)5-4-6-19-14(16)12-7-11(3)8-13(9-12)20(15,17)18/h7-10H,4-6H2,1-3H3,(H2,15,17,18)
InChIKeyADDZTCYPHHASFZ-UHFFFAOYSA-N
XLogP2.24
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-(5-methylhexyl)-5-sulfamoylbenzamide
CID 115327411
4-methylpentyl 4-fluoro-3-methyl-5-sulfamoylbenzoate
CID 65379865
4-methylpentyl 3-fluoro-4-methyl-5-sulfamoylbenzoate
CID 65381677
butan-2-yl 3-methyl-5-sulfamoylbenzoate
CID 65380816
3-methylbutyl 3-(methoxymethyl)-5-sulfamoylbenzoate
CID 65380854
4-methylpentyl 3-chloro-5-chlorosulfonylbenzoate
CID 65373927
4-methylpentyl 2-chloro-3-fluoro-5-sulfamoylbenzoate
CID 81454421
2-(3-methylbutoxy)ethyl 3,5-dimethylbenzoate
CID 140608552
N-ethyl-3-methyl-N-(2-methylpropyl)-5-sulfamoylbenzamide
CID 65388918
2-methoxyethyl 3-chlorosulfonyl-5-methylbenzoate
CID 65375465
magnesium bis(3,5-bis(3-methylbutoxycarbonyl)benzenesulfonate)
CID 87698263
3-methoxypropyl 3-bromo-5-sulfamoylbenzoate
CID 65381235

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 3-methyl-5-sulfamoylbenzoate?
The IUPAC name of 4-methylpentyl 3-methyl-5-sulfamoylbenzoate (CID 65380672) is 4-methylpentyl 3-methyl-5-sulfamoylbenzoate.
What is the SMILES notation for 4-methylpentyl 3-methyl-5-sulfamoylbenzoate?
The canonical SMILES for 4-methylpentyl 3-methyl-5-sulfamoylbenzoate is Cc1cc(C(=O)OCCCC(C)C)cc(S(N)(=O)=O)c1.
What is the InChIKey of 4-methylpentyl 3-methyl-5-sulfamoylbenzoate?
The InChIKey is ADDZTCYPHHASFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-10(2)5-4-6-19-14(16)12-7-11(3)8-13(9-12)20(15,17)18/h7-10H,4-6H2,1-3H3,(H2,15,17,18).
What are the key properties of 4-methylpentyl 3-methyl-5-sulfamoylbenzoate?
4-methylpentyl 3-methyl-5-sulfamoylbenzoate has a molecular weight of 299.39 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 3-methyl-5-sulfamoylbenzoate is sourced from PubChem (CID 65380672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).