5-[(4-butyl-6-methylcyclohexa-1,3-dien-1-yl)sulfamoyl]-2-methylbenzoic acid

C19H25NO4S — CID 130281456

IUPAC5-[(4-butyl-6-methylcyclohexa-1,3-dien-1-yl)sulfamoyl]-2-methylbenzoic acid
SMILESCCCCC1=CC=C(NS(=O)(=O)c2ccc(C)c(C(=O)O)c2)C(C)C1
InChIInChI=1S/C19H25NO4S/c1-4-5-6-15-8-10-18(14(3)11-15)20-25(23,24)16-9-7-13(2)17(12-16)19(21)22/h7-10,12,14,20H,4-6,11H2,1-3H3,(H,21,22)
InChIKeyNBNUJAWXNZIHBU-UHFFFAOYSA-N
MW363.48 g/mol
LogP4.01
Rot. Bonds7

About 5-[(4-butyl-6-methylcyclohexa-1,3-dien-1-yl)sulfamoyl]-2-methylbenzoic acid

5-[(4-butyl-6-methylcyclohexa-1,3-dien-1-yl)sulfamoyl]-2-methylbenzoic acid (PubChem CID 130281456) has the molecular formula C19H25NO4S and a molecular weight of 363.48 g/mol. Its IUPAC name is 5-[(4-butyl-6-methylcyclohexa-1,3-dien-1-yl)sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(4-butyl-6-methylcyclohexa-1,3-dien-1-yl)sulfamoyl]-2-methylbenzoic acid
PubChem CID130281456
Molecular FormulaC19H25NO4S
Molecular Weight363.48 g/mol
Exact Mass363.15
IUPAC Name5-[(4-butyl-6-methylcyclohexa-1,3-dien-1-yl)sulfamoyl]-2-methylbenzoic acid
SMILESCCCCC1=CC=C(NS(=O)(=O)c2ccc(C)c(C(=O)O)c2)C(C)C1
InChIInChI=1S/C19H25NO4S/c1-4-5-6-15-8-10-18(14(3)11-15)20-25(23,24)16-9-7-13(2)17(12-16)19(21)22/h7-10,12,14,20H,4-6,11H2,1-3H3,(H,21,22)
InChIKeyNBNUJAWXNZIHBU-UHFFFAOYSA-N
XLogP4.01
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-butyl-6-methylcyclohexa-1,3-dien-1-yl)sulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 5-[(4-butyl-6-methylcyclohexa-1,3-dien-1-yl)sulfamoyl]-2-methylbenzoic acid (CID 130281456) is 5-[(4-butyl-6-methylcyclohexa-1,3-dien-1-yl)sulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(4-butyl-6-methylcyclohexa-1,3-dien-1-yl)sulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[(4-butyl-6-methylcyclohexa-1,3-dien-1-yl)sulfamoyl]-2-methylbenzoic acid is CCCCC1=CC=C(NS(=O)(=O)c2ccc(C)c(C(=O)O)c2)C(C)C1.
What is the InChIKey of 5-[(4-butyl-6-methylcyclohexa-1,3-dien-1-yl)sulfamoyl]-2-methylbenzoic acid?
The InChIKey is NBNUJAWXNZIHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4S/c1-4-5-6-15-8-10-18(14(3)11-15)20-25(23,24)16-9-7-13(2)17(12-16)19(21)22/h7-10,12,14,20H,4-6,11H2,1-3H3,(H,21,22).
What are the key properties of 5-[(4-butyl-6-methylcyclohexa-1,3-dien-1-yl)sulfamoyl]-2-methylbenzoic acid?
5-[(4-butyl-6-methylcyclohexa-1,3-dien-1-yl)sulfamoyl]-2-methylbenzoic acid has a molecular weight of 363.48 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butyl-6-methylcyclohexa-1,3-dien-1-yl)sulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 130281456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).