butyl 3-amino-4-(dibutylsulfamoyl)benzoate

C19H32N2O4S — CID 154372448

IUPACbutyl 3-amino-4-(dibutylsulfamoyl)benzoate
SMILESCCCCOC(=O)c1ccc(S(=O)(=O)N(CCCC)CCCC)c(N)c1
InChIInChI=1S/C19H32N2O4S/c1-4-7-12-21(13-8-5-2)26(23,24)18-11-10-16(15-17(18)20)19(22)25-14-9-6-3/h10-11,15H,4-9,12-14,20H2,1-3H3
InChIKeyTXFIRNBZXOCDKS-UHFFFAOYSA-N
MW384.54 g/mol
LogP3.82
Rot. Bonds12

About butyl 3-amino-4-(dibutylsulfamoyl)benzoate

butyl 3-amino-4-(dibutylsulfamoyl)benzoate (PubChem CID 154372448) has the molecular formula C19H32N2O4S and a molecular weight of 384.54 g/mol. Its IUPAC name is butyl 3-amino-4-(dibutylsulfamoyl)benzoate.

Molecular Properties

Compound Namebutyl 3-amino-4-(dibutylsulfamoyl)benzoate
PubChem CID154372448
Molecular FormulaC19H32N2O4S
Molecular Weight384.54 g/mol
Exact Mass384.21
IUPAC Namebutyl 3-amino-4-(dibutylsulfamoyl)benzoate
SMILESCCCCOC(=O)c1ccc(S(=O)(=O)N(CCCC)CCCC)c(N)c1
InChIInChI=1S/C19H32N2O4S/c1-4-7-12-21(13-8-5-2)26(23,24)18-11-10-16(15-17(18)20)19(22)25-14-9-6-3/h10-11,15H,4-9,12-14,20H2,1-3H3
InChIKeyTXFIRNBZXOCDKS-UHFFFAOYSA-N
XLogP3.82
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.54
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-[ethyl(2-methoxyethyl)sulfamoyl]benzoate
CID 61444348
butyl 4-amino-3-hydroxybenzoate
CID 10727111
3-amino-4-(diethylsulfamoyl)benzamide
CID 81470581
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
methyl 3-amino-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate
CID 61113088
butyl 4-methoxy-3-sulfamoylbenzoate
CID 60724472
butyl 3-chlorosulfonyl-4-fluorobenzoate
CID 65395773
methyl 3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoate
CID 61115645
4-amino-N,N-dibutyl-2-methylbenzenesulfonamide
CID 43258806
butyl 4-(methylsulfonylmethyl)benzoate
CID 112723686
azane;butyl 4-aminobenzoate
CID 175088613

Frequently Asked Questions

What is the IUPAC name of butyl 3-amino-4-(dibutylsulfamoyl)benzoate?
The IUPAC name of butyl 3-amino-4-(dibutylsulfamoyl)benzoate (CID 154372448) is butyl 3-amino-4-(dibutylsulfamoyl)benzoate.
What is the SMILES notation for butyl 3-amino-4-(dibutylsulfamoyl)benzoate?
The canonical SMILES for butyl 3-amino-4-(dibutylsulfamoyl)benzoate is CCCCOC(=O)c1ccc(S(=O)(=O)N(CCCC)CCCC)c(N)c1.
What is the InChIKey of butyl 3-amino-4-(dibutylsulfamoyl)benzoate?
The InChIKey is TXFIRNBZXOCDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O4S/c1-4-7-12-21(13-8-5-2)26(23,24)18-11-10-16(15-17(18)20)19(22)25-14-9-6-3/h10-11,15H,4-9,12-14,20H2,1-3H3.
What are the key properties of butyl 3-amino-4-(dibutylsulfamoyl)benzoate?
butyl 3-amino-4-(dibutylsulfamoyl)benzoate has a molecular weight of 384.54 g/mol, XLogP of 3.82, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-amino-4-(dibutylsulfamoyl)benzoate is sourced from PubChem (CID 154372448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).