methyl 4-methyl-3-[(4-pentylphenyl)sulfonylamino]benzoate

C20H25NO4S — CID 3759462

IUPACmethyl 4-methyl-3-[(4-pentylphenyl)sulfonylamino]benzoate
SMILESCCCCCc1ccc(S(=O)(=O)Nc2cc(C(=O)OC)ccc2C)cc1
InChIInChI=1S/C20H25NO4S/c1-4-5-6-7-16-9-12-18(13-10-16)26(23,24)21-19-14-17(20(22)25-3)11-8-15(19)2/h8-14,21H,4-7H2,1-3H3
InChIKeyYKBPKZKMSHMWGJ-UHFFFAOYSA-N
MW375.49 g/mol
LogP4.32
Rot. Bonds8

About methyl 4-methyl-3-[(4-pentylphenyl)sulfonylamino]benzoate

methyl 4-methyl-3-[(4-pentylphenyl)sulfonylamino]benzoate (PubChem CID 3759462) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is methyl 4-methyl-3-[(4-pentylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[(4-pentylphenyl)sulfonylamino]benzoate
PubChem CID3759462
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Namemethyl 4-methyl-3-[(4-pentylphenyl)sulfonylamino]benzoate
SMILESCCCCCc1ccc(S(=O)(=O)Nc2cc(C(=O)OC)ccc2C)cc1
InChIInChI=1S/C20H25NO4S/c1-4-5-6-7-16-9-12-18(13-10-16)26(23,24)21-19-14-17(20(22)25-3)11-8-15(19)2/h8-14,21H,4-7H2,1-3H3
InChIKeyYKBPKZKMSHMWGJ-UHFFFAOYSA-N
XLogP4.32
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.32
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

methyl 3-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylbenzoate
CID 24510050
methyl 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate
CID 807062
methyl 4-[[5-(diethylsulfamoyl)-2-methylphenyl]sulfamoyl]benzoate
CID 24510131
methyl 4-methyl-3-(4-pentylphenyl)benzoate
CID 157124808
methyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-methylbenzoate
CID 99816310
methyl 3-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylbenzoate
CID 2696840
methyl 3-(ethylsulfonylamino)-4-methylbenzoate
CID 6466185
methyl 3-(hexylamino)-4-methylbenzoate
CID 43228580
methyl 4-methyl-3-pentylbenzoate
CID 142303739
2-[(4-hexylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid
CID 84552363
ethane;methyl 3,4-bis[(4-methylphenyl)sulfonylamino]benzoate
CID 144649558
methyl 4-methyl-3-(pyridin-3-ylsulfonylamino)benzoate
CID 25038996

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[(4-pentylphenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 4-methyl-3-[(4-pentylphenyl)sulfonylamino]benzoate (CID 3759462) is methyl 4-methyl-3-[(4-pentylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[(4-pentylphenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[(4-pentylphenyl)sulfonylamino]benzoate is CCCCCc1ccc(S(=O)(=O)Nc2cc(C(=O)OC)ccc2C)cc1.
What is the InChIKey of methyl 4-methyl-3-[(4-pentylphenyl)sulfonylamino]benzoate?
The InChIKey is YKBPKZKMSHMWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-4-5-6-7-16-9-12-18(13-10-16)26(23,24)21-19-14-17(20(22)25-3)11-8-15(19)2/h8-14,21H,4-7H2,1-3H3.
What are the key properties of methyl 4-methyl-3-[(4-pentylphenyl)sulfonylamino]benzoate?
methyl 4-methyl-3-[(4-pentylphenyl)sulfonylamino]benzoate has a molecular weight of 375.49 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[(4-pentylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 3759462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).